GENERAL INFO

Title: 000170216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 1 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -708.726639845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7523 -1.3584 -0.0142 14.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0157 -68.9679 -73.9376 -8.1731 -0.0234 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -708.726628263 Eh
Zero-point correction 0.204410 Eh
Thermal correction to Energy 0.217979 Eh
Thermal correction to Enthalpy 0.218924 Eh
Thermal correction to Gibbs Free Energy 0.163554 Eh
Sum of electronic and zero-point Energies -708.522219 Eh
Sum of electronic and thermal Energies -708.508649 Eh
Sum of electronic and thermal Enthalpies -708.507705 Eh
Sum of electronic and thermal Free Energies -708.563074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2964 1.8790 -0.0006 14.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1157 -69.2730 -73.9379 -7.4082 0.0018 0.0030

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