GENERAL INFO

Title: 000134034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 F 1 N 6 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: -1005.45490927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3582 -2.2998 -3.5516 5.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6215 -128.0240 -110.0211 6.8816 -3.1238 2.3468

JOB |

Energies

Energy Value Units
SCF Done: -1005.45492366 Eh
Zero-point correction 0.255040 Eh
Thermal correction to Energy 0.272526 Eh
Thermal correction to Enthalpy 0.273470 Eh
Thermal correction to Gibbs Free Energy 0.206780 Eh
Sum of electronic and zero-point Energies -1005.199884 Eh
Sum of electronic and thermal Energies -1005.182398 Eh
Sum of electronic and thermal Enthalpies -1005.181454 Eh
Sum of electronic and thermal Free Energies -1005.248144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5476 -2.4322 3.2676 5.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9773 -128.2085 -110.4165 -7.6504 -2.8281 -3.9832

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