GENERAL INFO

Title: 000120962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1033.86605875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7654 -1.3100 -2.4489 3.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7759 -134.3657 -137.1501 -6.5192 16.1598 -2.4241

JOB |

Energies

Energy Value Units
SCF Done: -1033.86615502 Eh
Zero-point correction 0.377539 Eh
Thermal correction to Energy 0.398465 Eh
Thermal correction to Enthalpy 0.399409 Eh
Thermal correction to Gibbs Free Energy 0.325396 Eh
Sum of electronic and zero-point Energies -1033.488616 Eh
Sum of electronic and thermal Energies -1033.467690 Eh
Sum of electronic and thermal Enthalpies -1033.466746 Eh
Sum of electronic and thermal Free Energies -1033.540759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7402 -0.6083 -2.7265 3.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1250 -133.4439 -138.0904 -10.7733 13.5904 -1.5421

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