GENERAL INFO

Title: 000012612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -554.876899838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6396 4.7815 -0.0018 6.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1675 -55.5064 -67.4737 -10.5903 0.0049 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -554.876879260 Eh
Zero-point correction 0.133316 Eh
Thermal correction to Energy 0.143205 Eh
Thermal correction to Enthalpy 0.144150 Eh
Thermal correction to Gibbs Free Energy 0.097572 Eh
Sum of electronic and zero-point Energies -554.743563 Eh
Sum of electronic and thermal Energies -554.733674 Eh
Sum of electronic and thermal Enthalpies -554.732730 Eh
Sum of electronic and thermal Free Energies -554.779307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7558 4.6908 0.0018 6.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0813 -56.1269 -67.4732 10.3320 0.0042 0.0006

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