GENERAL INFO

Title: benomyl_CONF84_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251691
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H18N4O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -989.397512357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8261 1.2149 0.3359 1.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0560 -118.0864 -127.0839 8.1070 -0.6280 -1.2363

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Energies

Energy Value Units
SCF Done: -989.397512357 Eh
Zero-point correction 0.318189 Eh
Thermal correction to Energy 0.338205 Eh
Thermal correction to Enthalpy 0.339149 Eh
Thermal correction to Gibbs Free Energy 0.267084 Eh
Sum of electronic and zero-point Energies -989.079323 Eh
Sum of electronic and thermal Energies -989.059307 Eh
Sum of electronic and thermal Enthalpies -989.058363 Eh
Sum of electronic and thermal Free Energies -989.130429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8261 1.2149 0.3359 1.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0560 -118.0863 -127.0839 8.1070 -0.6280 -1.2363

JOB |

Energies

Energy Value Units
SCF Done: -989.397512357 Eh

Energy Value Units
HF -989.3975124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8261 1.2149 0.3359 1.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0560 -118.0864 -127.0839 8.1069 -0.6280 -1.2363

JOB |

Energies

Energy Value Units
SCF Done: -989.397512357 Eh

Energy Value Units
HF -989.3975124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8261 1.2149 0.3359 1.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0560 -118.0864 -127.0839 8.1069 -0.6280 -1.2363

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -989.467543624 Eh

Energy Value Units
HF -989.4675436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6549 1.2116 0.3089 1.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1629 -118.5348 -126.5589 8.1130 -0.5835 -1.2683

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