GENERAL INFO

Title: 000131390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 2 N 2 O 2
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: -923.041162616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8826 3.4442 0.6154 4.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0064 -90.9797 -103.6498 -11.4097 -1.2962 -6.7088

JOB |

Energies

Energy Value Units
SCF Done: -923.041178305 Eh
Zero-point correction 0.225320 Eh
Thermal correction to Energy 0.242114 Eh
Thermal correction to Enthalpy 0.243059 Eh
Thermal correction to Gibbs Free Energy 0.178535 Eh
Sum of electronic and zero-point Energies -922.815858 Eh
Sum of electronic and thermal Energies -922.799064 Eh
Sum of electronic and thermal Enthalpies -922.798120 Eh
Sum of electronic and thermal Free Energies -922.862644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7308 3.5638 -0.6257 4.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7572 -89.9623 -103.9291 10.0176 -2.0361 6.6234

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