GENERAL INFO

Title: 000055953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 F 3 N 2 O 2
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: -944.850436086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4244 4.3687 0.6949 7.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6919 -85.3211 -99.8431 6.5871 -0.9660 0.3766

JOB |

Energies

Energy Value Units
SCF Done: -944.850447368 Eh
Zero-point correction 0.181998 Eh
Thermal correction to Energy 0.197588 Eh
Thermal correction to Enthalpy 0.198532 Eh
Thermal correction to Gibbs Free Energy 0.137547 Eh
Sum of electronic and zero-point Energies -944.668449 Eh
Sum of electronic and thermal Energies -944.652860 Eh
Sum of electronic and thermal Enthalpies -944.651915 Eh
Sum of electronic and thermal Free Energies -944.712901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0269 3.3861 -0.0140 7.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2603 -83.2763 -99.9749 -5.0573 0.0005 -0.0337

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