GENERAL INFO

Title: benomyl_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251736
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: -989.399227448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6268 1.4906 0.4233 1.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6812 -122.3993 -127.1474 6.4711 -2.3464 -1.1438

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Energies

Energy Value Units
SCF Done: -989.399227448 Eh
Zero-point correction 0.318574 Eh
Thermal correction to Energy 0.338305 Eh
Thermal correction to Enthalpy 0.339249 Eh
Thermal correction to Gibbs Free Energy 0.268381 Eh
Sum of electronic and zero-point Energies -989.080653 Eh
Sum of electronic and thermal Energies -989.060922 Eh
Sum of electronic and thermal Enthalpies -989.059978 Eh
Sum of electronic and thermal Free Energies -989.130846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6268 1.4906 0.4233 1.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6812 -122.3993 -127.1474 6.4712 -2.3464 -1.1438

JOB |

Energies

Energy Value Units
SCF Done: -989.399227448 Eh

Energy Value Units
HF -989.3992274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6268 1.4906 0.4233 1.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6812 -122.3993 -127.1474 6.4711 -2.3464 -1.1438

JOB |

Energies

Energy Value Units
SCF Done: -989.399227448 Eh

Energy Value Units
HF -989.3992274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6268 1.4906 0.4233 1.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6812 -122.3993 -127.1474 6.4711 -2.3464 -1.1438

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.469041408 Eh

Energy Value Units
HF -989.4690414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4823 1.4441 0.3846 1.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7781 -122.7933 -126.6387 6.3687 -2.2652 -1.2325

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