GENERAL INFO

Title: 000122302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92010
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: -842.754408721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3681 -2.7781 -0.8026 4.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1962 -91.5041 -93.9653 10.5788 8.8855 -2.7140

JOB |

Energies

Energy Value Units
SCF Done: -842.754381934 Eh
Zero-point correction 0.211727 Eh
Thermal correction to Energy 0.227746 Eh
Thermal correction to Enthalpy 0.228690 Eh
Thermal correction to Gibbs Free Energy 0.167772 Eh
Sum of electronic and zero-point Energies -842.542655 Eh
Sum of electronic and thermal Energies -842.526636 Eh
Sum of electronic and thermal Enthalpies -842.525692 Eh
Sum of electronic and thermal Free Energies -842.586610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3608 -2.8165 0.6919 4.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5820 -91.3343 -94.3356 -10.8824 8.5028 3.0140

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