GENERAL INFO

Title: 000116542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 1 N 3 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: -838.976621642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6871 -1.1440 1.1366 4.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3873 -100.0368 -92.5952 1.1253 2.4756 0.9766

JOB |

Energies

Energy Value Units
SCF Done: -838.976618011 Eh
Zero-point correction 0.213846 Eh
Thermal correction to Energy 0.229515 Eh
Thermal correction to Enthalpy 0.230459 Eh
Thermal correction to Gibbs Free Energy 0.168093 Eh
Sum of electronic and zero-point Energies -838.762772 Eh
Sum of electronic and thermal Energies -838.747103 Eh
Sum of electronic and thermal Enthalpies -838.746159 Eh
Sum of electronic and thermal Free Energies -838.808525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6939 -1.0523 -1.1952 4.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3909 -100.0922 -92.6089 -1.1223 2.7023 -0.9213

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