GENERAL INFO

Title: 000129851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 4 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: -1121.39461598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9382 1.0122 -0.2317 8.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6213 -121.4892 -114.7583 -11.1264 0.4946 -5.9667

JOB |

Energies

Energy Value Units
SCF Done: -1121.39461508 Eh
Zero-point correction 0.206865 Eh
Thermal correction to Energy 0.225271 Eh
Thermal correction to Enthalpy 0.226215 Eh
Thermal correction to Gibbs Free Energy 0.159165 Eh
Sum of electronic and zero-point Energies -1121.187750 Eh
Sum of electronic and thermal Energies -1121.169344 Eh
Sum of electronic and thermal Enthalpies -1121.168400 Eh
Sum of electronic and thermal Free Energies -1121.235450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9390 0.9996 0.2589 8.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1429 -121.3456 -114.7342 10.5844 0.5109 5.9292

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