GENERAL INFO

Title: 000003380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 F 1 N 3 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1105.22512866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1249 0.8731 -3.3606 3.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4986 -159.1705 -125.4711 30.6172 -0.5123 4.9905

JOB |

Energies

Energy Value Units
SCF Done: -1105.22506968 Eh
Zero-point correction 0.253014 Eh
Thermal correction to Energy 0.272098 Eh
Thermal correction to Enthalpy 0.273042 Eh
Thermal correction to Gibbs Free Energy 0.204697 Eh
Sum of electronic and zero-point Energies -1104.972056 Eh
Sum of electronic and thermal Energies -1104.952971 Eh
Sum of electronic and thermal Enthalpies -1104.952027 Eh
Sum of electronic and thermal Free Energies -1105.020373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4406 -0.5023 3.3159 3.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5385 -175.5586 -125.0506 -11.9794 -2.0770 3.8446

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