GENERAL INFO

Title: 000144667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 F 8 N 4 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: -1773.69814857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0009 0.0018 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3446 -172.3015 -146.0822 0.0000 -4.1652 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1773.69814851 Eh
Zero-point correction 0.119357 Eh
Thermal correction to Energy 0.140778 Eh
Thermal correction to Enthalpy 0.141722 Eh
Thermal correction to Gibbs Free Energy 0.067783 Eh
Sum of electronic and zero-point Energies -1773.578791 Eh
Sum of electronic and thermal Energies -1773.557371 Eh
Sum of electronic and thermal Enthalpies -1773.556426 Eh
Sum of electronic and thermal Free Energies -1773.630365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0009 0.0018 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3470 -172.3015 -146.0797 0.0001 -4.1427 -0.0005

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