GENERAL INFO

Title: 000130155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 4 N 2 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: -1311.88235466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5620 -5.1140 2.9648 8.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1543 -120.0193 -143.2130 -12.4442 14.3505 4.1048

JOB |

Energies

Energy Value Units
SCF Done: -1311.88239948 Eh
Zero-point correction 0.251381 Eh
Thermal correction to Energy 0.273884 Eh
Thermal correction to Enthalpy 0.274828 Eh
Thermal correction to Gibbs Free Energy 0.197140 Eh
Sum of electronic and zero-point Energies -1311.631019 Eh
Sum of electronic and thermal Energies -1311.608515 Eh
Sum of electronic and thermal Enthalpies -1311.607571 Eh
Sum of electronic and thermal Free Energies -1311.685260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5599 -5.1333 -2.9373 8.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8225 -120.9867 -141.4785 14.4028 14.2749 -5.7216

Report data Creative Commons License
This HTML file Creative Commons License