GENERAL INFO

Title: 000009977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7940
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: -554.847575719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1751 2.5004 -0.0169 4.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2098 -60.8448 -64.4275 13.8147 -0.0665 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -554.847575971 Eh
Zero-point correction 0.132954 Eh
Thermal correction to Energy 0.141778 Eh
Thermal correction to Enthalpy 0.142722 Eh
Thermal correction to Gibbs Free Energy 0.098049 Eh
Sum of electronic and zero-point Energies -554.714622 Eh
Sum of electronic and thermal Energies -554.705798 Eh
Sum of electronic and thermal Enthalpies -554.704854 Eh
Sum of electronic and thermal Free Energies -554.749527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0881 -2.6073 0.0169 4.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2161 -61.7393 -64.4273 -13.4582 0.0633 -0.0016

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