GENERAL INFO

Title: 000125711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 1 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: -743.182956530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0366 -0.8571 1.8654 5.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0926 -87.8720 -77.8773 12.5372 -2.5130 1.0103

JOB |

Energies

Energy Value Units
SCF Done: -743.182959019 Eh
Zero-point correction 0.147393 Eh
Thermal correction to Energy 0.159075 Eh
Thermal correction to Enthalpy 0.160019 Eh
Thermal correction to Gibbs Free Energy 0.108541 Eh
Sum of electronic and zero-point Energies -743.035566 Eh
Sum of electronic and thermal Energies -743.023884 Eh
Sum of electronic and thermal Enthalpies -743.022940 Eh
Sum of electronic and thermal Free Energies -743.074418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0701 -0.8515 1.7748 5.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3682 -87.4813 -78.1427 12.3026 -3.1859 1.6873

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