GENERAL INFO

Title: 000120809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -938.286180980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1252 1.4827 1.9119 3.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5370 -108.4172 -113.8420 -0.6441 -5.9536 6.4601

JOB |

Energies

Energy Value Units
SCF Done: -938.286178465 Eh
Zero-point correction 0.264114 Eh
Thermal correction to Energy 0.282627 Eh
Thermal correction to Enthalpy 0.283571 Eh
Thermal correction to Gibbs Free Energy 0.216159 Eh
Sum of electronic and zero-point Energies -938.022064 Eh
Sum of electronic and thermal Energies -938.003551 Eh
Sum of electronic and thermal Enthalpies -938.002607 Eh
Sum of electronic and thermal Free Energies -938.070020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0915 2.3050 0.8239 3.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6929 -104.3497 -118.3084 -4.1654 -4.3481 -0.0873

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