GENERAL INFO

Title: 000063523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 1 N 3 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: -1031.39561720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3077 0.9290 0.4975 3.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6398 -132.2463 -122.4328 -12.3237 -6.6522 -4.4898

JOB |

Energies

Energy Value Units
SCF Done: -1031.39558132 Eh
Zero-point correction 0.271654 Eh
Thermal correction to Energy 0.291045 Eh
Thermal correction to Enthalpy 0.291989 Eh
Thermal correction to Gibbs Free Energy 0.223930 Eh
Sum of electronic and zero-point Energies -1031.123928 Eh
Sum of electronic and thermal Energies -1031.104536 Eh
Sum of electronic and thermal Enthalpies -1031.103592 Eh
Sum of electronic and thermal Free Energies -1031.171651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3304 -0.9317 0.3023 3.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6379 -134.0010 -121.2705 -12.3274 4.0285 2.7424

Report data Creative Commons License
This HTML file Creative Commons License