GENERAL INFO

Title: 000058962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 F 3 N 2 O 3
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: -1018.75906791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1060 -7.6327 -1.1448 8.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7921 -92.1007 -102.0219 -7.1207 -4.6046 -1.4598

JOB |

Energies

Energy Value Units
SCF Done: -1018.75912117 Eh
Zero-point correction 0.164174 Eh
Thermal correction to Energy 0.179610 Eh
Thermal correction to Enthalpy 0.180555 Eh
Thermal correction to Gibbs Free Energy 0.119617 Eh
Sum of electronic and zero-point Energies -1018.594948 Eh
Sum of electronic and thermal Energies -1018.579511 Eh
Sum of electronic and thermal Enthalpies -1018.578566 Eh
Sum of electronic and thermal Free Energies -1018.639505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2463 7.6310 0.8499 8.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2018 -92.6126 -100.7272 -8.7372 1.1052 2.5443

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