GENERAL INFO

Title: 000120974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1114.74695012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9498 -0.7808 0.5029 1.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4673 -150.6800 -156.3804 0.6259 4.9558 -3.1090

JOB |

Energies

Energy Value Units
SCF Done: -1114.74698706 Eh
Zero-point correction 0.474790 Eh
Thermal correction to Energy 0.501384 Eh
Thermal correction to Enthalpy 0.502329 Eh
Thermal correction to Gibbs Free Energy 0.415635 Eh
Sum of electronic and zero-point Energies -1114.272197 Eh
Sum of electronic and thermal Energies -1114.245603 Eh
Sum of electronic and thermal Enthalpies -1114.244659 Eh
Sum of electronic and thermal Free Energies -1114.331352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9480 0.8886 0.2778 1.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5975 -149.5858 -157.5716 -0.8293 -4.9492 1.1907

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