GENERAL INFO

Title: 000068762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 N 2 O 3
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: -1191.01658215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0814 1.7658 2.5239 3.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0447 -169.6478 -153.0843 -8.2763 3.9009 -7.9947

JOB |

Energies

Energy Value Units
SCF Done: -1191.01644141 Eh
Zero-point correction 0.502662 Eh
Thermal correction to Energy 0.528933 Eh
Thermal correction to Enthalpy 0.529877 Eh
Thermal correction to Gibbs Free Energy 0.445636 Eh
Sum of electronic and zero-point Energies -1190.513780 Eh
Sum of electronic and thermal Energies -1190.487508 Eh
Sum of electronic and thermal Enthalpies -1190.486564 Eh
Sum of electronic and thermal Free Energies -1190.570806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0857 -3.0372 0.5188 3.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8429 -161.8138 -159.6001 0.0892 -9.5212 11.2858

Report data Creative Commons License
This HTML file Creative Commons License