GENERAL INFO

Title: 000059464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37731
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: -1114.77770983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4062 -1.5467 1.6711 2.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8978 -147.3042 -160.1672 -5.8129 3.0122 -3.6356

JOB |

Energies

Energy Value Units
SCF Done: -1114.77765215 Eh
Zero-point correction 0.474530 Eh
Thermal correction to Energy 0.501116 Eh
Thermal correction to Enthalpy 0.502060 Eh
Thermal correction to Gibbs Free Energy 0.413918 Eh
Sum of electronic and zero-point Energies -1114.303122 Eh
Sum of electronic and thermal Energies -1114.276537 Eh
Sum of electronic and thermal Enthalpies -1114.275592 Eh
Sum of electronic and thermal Free Energies -1114.363734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0581 -2.2877 1.3884 2.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3646 -149.9794 -160.4253 3.1442 3.6312 0.5228

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