GENERAL INFO

Title: 000131937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -903.522114292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5293 3.5860 0.5410 5.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9766 -108.5816 -114.9751 -12.1731 -10.6251 -2.0024

JOB |

Energies

Energy Value Units
SCF Done: -903.522095373 Eh
Zero-point correction 0.314376 Eh
Thermal correction to Energy 0.331641 Eh
Thermal correction to Enthalpy 0.332585 Eh
Thermal correction to Gibbs Free Energy 0.268775 Eh
Sum of electronic and zero-point Energies -903.207720 Eh
Sum of electronic and thermal Energies -903.190455 Eh
Sum of electronic and thermal Enthalpies -903.189510 Eh
Sum of electronic and thermal Free Energies -903.253320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9769 2.9819 0.0857 5.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9223 -105.4997 -114.3736 -12.7010 -9.0509 -1.3631

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