GENERAL INFO

Title: 000178992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1133.06472112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8688 -1.1920 0.9339 3.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3101 -127.9124 -151.2414 -3.5891 7.0882 -7.6329

JOB |

Energies

Energy Value Units
SCF Done: -1133.06466885 Eh
Zero-point correction 0.366046 Eh
Thermal correction to Energy 0.389374 Eh
Thermal correction to Enthalpy 0.390319 Eh
Thermal correction to Gibbs Free Energy 0.311724 Eh
Sum of electronic and zero-point Energies -1132.698623 Eh
Sum of electronic and thermal Energies -1132.675294 Eh
Sum of electronic and thermal Enthalpies -1132.674350 Eh
Sum of electronic and thermal Free Energies -1132.752945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7435 1.2789 -1.1681 3.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8973 -127.4777 -152.9962 4.6501 -6.2441 -6.3684

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