GENERAL INFO

Title: 000123060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 F 3 N 2 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: -977.248132443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0832 -0.0875 -0.0017 1.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6857 -109.3848 -87.5599 0.4009 -0.0156 0.0278

JOB |

Energies

Energy Value Units
SCF Done: -977.248146187 Eh
Zero-point correction 0.103993 Eh
Thermal correction to Energy 0.117603 Eh
Thermal correction to Enthalpy 0.118547 Eh
Thermal correction to Gibbs Free Energy 0.061181 Eh
Sum of electronic and zero-point Energies -977.144153 Eh
Sum of electronic and thermal Energies -977.130543 Eh
Sum of electronic and thermal Enthalpies -977.129599 Eh
Sum of electronic and thermal Free Energies -977.186965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0798 -0.1208 -0.0010 1.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8964 -109.3565 -87.5600 0.5042 -0.0050 0.0275

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