GENERAL INFO

Title: 000293597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6F12N2O4
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: -1991.19418061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2181 4.3397 1.6813 4.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1841 -160.5045 -156.4883 8.1553 3.8697 2.4535

JOB |

Energies

Energy Value Units
SCF Done: -1991.19417120 Eh
Zero-point correction 0.180525 Eh
Thermal correction to Energy 0.207999 Eh
Thermal correction to Enthalpy 0.208944 Eh
Thermal correction to Gibbs Free Energy 0.119600 Eh
Sum of electronic and zero-point Energies -1991.013646 Eh
Sum of electronic and thermal Energies -1990.986172 Eh
Sum of electronic and thermal Enthalpies -1990.985228 Eh
Sum of electronic and thermal Free Energies -1991.074571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9576 3.3733 -2.8167 4.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4664 -168.9731 -154.8253 -10.0070 -0.1538 -4.0401

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