GENERAL INFO

Title: 000037541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 F 3 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: -1212.50358280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0323 1.4914 1.1814 8.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4874 -118.2013 -139.5901 -9.9962 -3.4890 1.0612

JOB |

Energies

Energy Value Units
SCF Done: -1212.50356785 Eh
Zero-point correction 0.246252 Eh
Thermal correction to Energy 0.265625 Eh
Thermal correction to Enthalpy 0.266569 Eh
Thermal correction to Gibbs Free Energy 0.197021 Eh
Sum of electronic and zero-point Energies -1212.257316 Eh
Sum of electronic and thermal Energies -1212.237943 Eh
Sum of electronic and thermal Enthalpies -1212.236999 Eh
Sum of electronic and thermal Free Energies -1212.306547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0583 1.4371 -1.0646 8.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0822 -118.0649 -139.6324 9.9441 -3.1953 -0.4694

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