GENERAL INFO

Title: 000129776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66999
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: -1033.94425287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6197 2.9532 -0.6146 4.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4081 -164.1931 -135.8993 6.5471 6.0194 -5.8335

JOB |

Energies

Energy Value Units
SCF Done: -1033.94429887 Eh
Zero-point correction 0.376213 Eh
Thermal correction to Energy 0.399070 Eh
Thermal correction to Enthalpy 0.400014 Eh
Thermal correction to Gibbs Free Energy 0.320384 Eh
Sum of electronic and zero-point Energies -1033.568085 Eh
Sum of electronic and thermal Energies -1033.545229 Eh
Sum of electronic and thermal Enthalpies -1033.544285 Eh
Sum of electronic and thermal Free Energies -1033.623915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9525 2.0506 -1.5431 4.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6332 -161.4331 -136.0422 11.7205 2.4979 5.5920

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