GENERAL INFO

Title: benomyl_CONF90_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251688
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: -989.397522893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5311 1.3276 0.3362 1.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7103 -121.5933 -127.0881 -5.6383 0.8367 -0.8910

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Energies

Energy Value Units
SCF Done: -989.397522893 Eh
Zero-point correction 0.318221 Eh
Thermal correction to Energy 0.338212 Eh
Thermal correction to Enthalpy 0.339156 Eh
Thermal correction to Gibbs Free Energy 0.267372 Eh
Sum of electronic and zero-point Energies -989.079302 Eh
Sum of electronic and thermal Energies -989.059311 Eh
Sum of electronic and thermal Enthalpies -989.058367 Eh
Sum of electronic and thermal Free Energies -989.130151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5312 1.3276 0.3362 1.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7103 -121.5933 -127.0881 -5.6383 0.8367 -0.8910

JOB |

Energies

Energy Value Units
SCF Done: -989.397522893 Eh

Energy Value Units
HF -989.3975229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5311 1.3276 0.3362 1.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7103 -121.5932 -127.0881 -5.6383 0.8367 -0.8910

JOB |

Energies

Energy Value Units
SCF Done: -989.397522893 Eh

Energy Value Units
HF -989.3975229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5311 1.3276 0.3362 1.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7103 -121.5932 -127.0881 -5.6383 0.8367 -0.8910

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.467558211 Eh

Energy Value Units
HF -989.4675582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3655 1.2830 0.3107 1.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8600 -122.0070 -126.5628 -5.5370 0.7907 -0.9277

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