GENERAL INFO

Title: 000046065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -590.896157792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6478 -1.7073 -1.3951 2.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9083 -63.6202 -60.2437 4.6844 -11.4501 4.3154

JOB |

Energies

Energy Value Units
SCF Done: -590.896185721 Eh
Zero-point correction 0.120691 Eh
Thermal correction to Energy 0.131700 Eh
Thermal correction to Enthalpy 0.132644 Eh
Thermal correction to Gibbs Free Energy 0.082081 Eh
Sum of electronic and zero-point Energies -590.775495 Eh
Sum of electronic and thermal Energies -590.764486 Eh
Sum of electronic and thermal Enthalpies -590.763542 Eh
Sum of electronic and thermal Free Energies -590.814104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6374 0.8113 -2.0584 2.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9048 -64.3575 -57.1029 10.9191 8.8546 0.0822

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