GENERAL INFO

Title: 000176747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 3 N 3 O 1
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: -1040.35334892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6405 0.0058 4.2510 4.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6725 -119.6118 -116.4780 0.0051 13.5717 -5.9211

JOB |

Energies

Energy Value Units
SCF Done: -1040.35334808 Eh
Zero-point correction 0.232420 Eh
Thermal correction to Energy 0.251065 Eh
Thermal correction to Enthalpy 0.252009 Eh
Thermal correction to Gibbs Free Energy 0.184103 Eh
Sum of electronic and zero-point Energies -1040.120928 Eh
Sum of electronic and thermal Energies -1040.102284 Eh
Sum of electronic and thermal Enthalpies -1040.101339 Eh
Sum of electronic and thermal Free Energies -1040.169245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6041 -1.2016 4.0827 4.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2994 -115.9597 -120.7383 -4.1357 12.0431 -5.9326

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