GENERAL INFO

Title: 000038247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 F 3 N 3 O 4
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: -1264.64695406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1832 2.7859 -1.7080 6.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5877 -132.2048 -136.1116 2.0168 -11.5738 -1.6162

JOB |

Energies

Energy Value Units
SCF Done: -1264.64692157 Eh
Zero-point correction 0.222438 Eh
Thermal correction to Energy 0.244108 Eh
Thermal correction to Enthalpy 0.245052 Eh
Thermal correction to Gibbs Free Energy 0.167271 Eh
Sum of electronic and zero-point Energies -1264.424484 Eh
Sum of electronic and thermal Energies -1264.402813 Eh
Sum of electronic and thermal Enthalpies -1264.401869 Eh
Sum of electronic and thermal Free Energies -1264.479650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5095 -2.4690 -0.6755 6.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1726 -133.9867 -135.4098 11.0404 8.1170 -0.7442

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