GENERAL INFO

Title: 000185763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -461.507106857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0297 -0.2117 0.0074 3.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0330 -37.3587 -56.1059 -1.1651 -0.0190 0.0772

JOB |

Energies

Energy Value Units
SCF Done: -461.507110110 Eh
Zero-point correction 0.110265 Eh
Thermal correction to Energy 0.118401 Eh
Thermal correction to Enthalpy 0.119345 Eh
Thermal correction to Gibbs Free Energy 0.078122 Eh
Sum of electronic and zero-point Energies -461.396845 Eh
Sum of electronic and thermal Energies -461.388709 Eh
Sum of electronic and thermal Enthalpies -461.387765 Eh
Sum of electronic and thermal Free Energies -461.428989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0312 0.1883 0.0022 3.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1726 -37.3497 -56.1062 -1.1149 0.0140 -0.0476

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