GENERAL INFO

Title: 000151421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 1 N 1 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: -842.756441731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4744 1.3736 1.9037 3.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5499 -92.2000 -91.9611 16.6568 0.5991 3.5074

JOB |

Energies

Energy Value Units
SCF Done: -842.756440417 Eh
Zero-point correction 0.210333 Eh
Thermal correction to Energy 0.226701 Eh
Thermal correction to Enthalpy 0.227646 Eh
Thermal correction to Gibbs Free Energy 0.166811 Eh
Sum of electronic and zero-point Energies -842.546107 Eh
Sum of electronic and thermal Energies -842.529739 Eh
Sum of electronic and thermal Enthalpies -842.528795 Eh
Sum of electronic and thermal Free Energies -842.589629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5208 -1.4652 1.7697 3.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4085 -92.3272 -92.7021 16.6596 0.7746 -3.4469

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