GENERAL INFO

Title: 000065635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -901.163113317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7208 -0.6877 2.6003 3.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0100 -107.9621 -119.1431 10.9603 0.7948 10.9494

JOB |

Energies

Energy Value Units
SCF Done: -901.163124432 Eh
Zero-point correction 0.265079 Eh
Thermal correction to Energy 0.283196 Eh
Thermal correction to Enthalpy 0.284140 Eh
Thermal correction to Gibbs Free Energy 0.215696 Eh
Sum of electronic and zero-point Energies -900.898046 Eh
Sum of electronic and thermal Energies -900.879929 Eh
Sum of electronic and thermal Enthalpies -900.878984 Eh
Sum of electronic and thermal Free Energies -900.947428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7720 -2.4423 1.0454 3.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9643 -126.4752 -102.5830 4.6294 9.5472 0.3799

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