GENERAL INFO

Title: 000142464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 F 2 N 6 O 10
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: -1510.63598919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.9171 -0.0014 0.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0840 -164.5717 -134.6507 0.0024 -7.7958 -0.0109

JOB |

Energies

Energy Value Units
SCF Done: -1510.63598901 Eh
Zero-point correction 0.169033 Eh
Thermal correction to Energy 0.192939 Eh
Thermal correction to Enthalpy 0.193883 Eh
Thermal correction to Gibbs Free Energy 0.111647 Eh
Sum of electronic and zero-point Energies -1510.466956 Eh
Sum of electronic and thermal Energies -1510.443050 Eh
Sum of electronic and thermal Enthalpies -1510.442106 Eh
Sum of electronic and thermal Free Energies -1510.524342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.9171 -0.0011 0.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8200 -164.6396 -134.9151 0.0008 -8.1466 -0.0025

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