GENERAL INFO

Title: 000039464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 F 3 N 2 O 1
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: -988.691322981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8382 5.0951 0.9564 7.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4864 -107.8817 -114.4002 -8.7158 -17.4013 -1.5869

JOB |

Energies

Energy Value Units
SCF Done: -988.691329981 Eh
Zero-point correction 0.283282 Eh
Thermal correction to Energy 0.303237 Eh
Thermal correction to Enthalpy 0.304182 Eh
Thermal correction to Gibbs Free Energy 0.230414 Eh
Sum of electronic and zero-point Energies -988.408048 Eh
Sum of electronic and thermal Energies -988.388093 Eh
Sum of electronic and thermal Enthalpies -988.387148 Eh
Sum of electronic and thermal Free Energies -988.460916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9132 5.0195 0.9745 7.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2790 -108.3884 -113.1679 -9.2787 -17.3537 -1.4980

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