GENERAL INFO

Title: 000130139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 F 1 N 3 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: -1263.47564116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1741 -6.8493 -0.1447 9.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1462 -157.5661 -158.3313 -8.1221 -2.2289 -2.9353

JOB |

Energies

Energy Value Units
SCF Done: -1263.47561522 Eh
Zero-point correction 0.390722 Eh
Thermal correction to Energy 0.414424 Eh
Thermal correction to Enthalpy 0.415368 Eh
Thermal correction to Gibbs Free Energy 0.336761 Eh
Sum of electronic and zero-point Energies -1263.084894 Eh
Sum of electronic and thermal Energies -1263.061191 Eh
Sum of electronic and thermal Enthalpies -1263.060247 Eh
Sum of electronic and thermal Free Energies -1263.138854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1669 6.8532 -0.2666 9.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0694 -157.5370 -158.4458 -9.0674 2.4418 2.4165

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