GENERAL INFO

Title: 000064973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -837.693086981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6602 3.6001 -1.1293 4.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7756 -108.5023 -90.3695 -20.0963 4.5147 6.2889

JOB |

Energies

Energy Value Units
SCF Done: -837.693083179 Eh
Zero-point correction 0.190264 Eh
Thermal correction to Energy 0.205051 Eh
Thermal correction to Enthalpy 0.205995 Eh
Thermal correction to Gibbs Free Energy 0.147199 Eh
Sum of electronic and zero-point Energies -837.502820 Eh
Sum of electronic and thermal Energies -837.488032 Eh
Sum of electronic and thermal Enthalpies -837.487088 Eh
Sum of electronic and thermal Free Energies -837.545884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6437 3.5979 1.1600 4.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7877 -109.0136 -90.5181 20.2713 4.2675 -6.7001

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