GENERAL INFO

Title: 000142780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 F 1 N 1 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: -841.234173754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5555 -1.4925 0.2751 4.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4744 -94.2351 -93.3733 3.7088 -4.8424 3.3621

JOB |

Energies

Energy Value Units
SCF Done: -841.234208120 Eh
Zero-point correction 0.174512 Eh
Thermal correction to Energy 0.188271 Eh
Thermal correction to Enthalpy 0.189216 Eh
Thermal correction to Gibbs Free Energy 0.131886 Eh
Sum of electronic and zero-point Energies -841.059696 Eh
Sum of electronic and thermal Energies -841.045937 Eh
Sum of electronic and thermal Enthalpies -841.044993 Eh
Sum of electronic and thermal Free Energies -841.102322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5175 1.6245 0.1035 4.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1590 -94.9968 -92.7217 5.0990 3.9232 -3.2688

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