GENERAL INFO

Title: 000154678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 F 1 N 2 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: -708.296317280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5690 0.7424 0.0094 1.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7655 -73.2873 -88.7375 -13.3079 -0.0350 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -708.296306832 Eh
Zero-point correction 0.178277 Eh
Thermal correction to Energy 0.189960 Eh
Thermal correction to Enthalpy 0.190904 Eh
Thermal correction to Gibbs Free Energy 0.140077 Eh
Sum of electronic and zero-point Energies -708.118030 Eh
Sum of electronic and thermal Energies -708.106347 Eh
Sum of electronic and thermal Enthalpies -708.105403 Eh
Sum of electronic and thermal Free Energies -708.156229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5476 -0.7859 0.0094 1.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7723 -74.1321 -88.7372 -14.0206 0.0338 -0.0025

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