GENERAL INFO

Title: 000141866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 2 N 4 O 12
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: -1550.31105662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0005 -0.7859 0.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3083 -149.1847 -137.0178 -13.2619 0.0049 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -1550.31105645 Eh
Zero-point correction 0.141548 Eh
Thermal correction to Energy 0.166046 Eh
Thermal correction to Enthalpy 0.166991 Eh
Thermal correction to Gibbs Free Energy 0.078582 Eh
Sum of electronic and zero-point Energies -1550.169509 Eh
Sum of electronic and thermal Energies -1550.145010 Eh
Sum of electronic and thermal Enthalpies -1550.144066 Eh
Sum of electronic and thermal Free Energies -1550.232475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.7859 0.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2589 -149.2341 -137.1647 13.2937 -0.0023 -0.0016

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