GENERAL INFO

Title: 000085184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -614.948327197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6503 7.3414 0.0019 8.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4204 -75.9476 -77.3326 4.4530 0.0010 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -614.948356477 Eh
Zero-point correction 0.156422 Eh
Thermal correction to Energy 0.167104 Eh
Thermal correction to Enthalpy 0.168048 Eh
Thermal correction to Gibbs Free Energy 0.120080 Eh
Sum of electronic and zero-point Energies -614.791935 Eh
Sum of electronic and thermal Energies -614.781253 Eh
Sum of electronic and thermal Enthalpies -614.780309 Eh
Sum of electronic and thermal Free Energies -614.828276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9085 -7.2072 0.0019 8.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2988 -76.4326 -77.3333 3.9553 -0.0008 0.0023

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