GENERAL INFO

Title: 000110813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 F 1 N 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: -985.145356507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3030 1.0703 -0.5220 2.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4136 -132.2110 -128.1343 12.5640 -9.0428 -1.3688

JOB |

Energies

Energy Value Units
SCF Done: -985.145311518 Eh
Zero-point correction 0.406506 Eh
Thermal correction to Energy 0.427625 Eh
Thermal correction to Enthalpy 0.428569 Eh
Thermal correction to Gibbs Free Energy 0.352947 Eh
Sum of electronic and zero-point Energies -984.738805 Eh
Sum of electronic and thermal Energies -984.717687 Eh
Sum of electronic and thermal Enthalpies -984.716742 Eh
Sum of electronic and thermal Free Energies -984.792365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3468 0.9440 0.5683 2.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9336 -130.7005 -128.6187 -11.3382 -9.5642 1.6683

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