GENERAL INFO

Title: 000009945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 1 N 1 O 1
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: -769.541027362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0676 5.0401 -0.0092 5.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0234 -96.6101 -94.7418 25.0175 -0.0655 -0.0135

JOB |

Energies

Energy Value Units
SCF Done: -769.541026347 Eh
Zero-point correction 0.223451 Eh
Thermal correction to Energy 0.236587 Eh
Thermal correction to Enthalpy 0.237532 Eh
Thermal correction to Gibbs Free Energy 0.182098 Eh
Sum of electronic and zero-point Energies -769.317575 Eh
Sum of electronic and thermal Energies -769.304439 Eh
Sum of electronic and thermal Enthalpies -769.303495 Eh
Sum of electronic and thermal Free Energies -769.358929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0452 5.0493 -0.0038 5.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9838 -96.7868 -94.7418 -24.0316 -0.0010 0.0239

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