GENERAL INFO

Title: 000102310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82136
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: -1114.80056556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7546 -3.9533 0.8803 4.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3011 -150.9648 -145.5345 20.4601 14.8917 -1.1497

JOB |

Energies

Energy Value Units
SCF Done: -1114.80045937 Eh
Zero-point correction 0.478350 Eh
Thermal correction to Energy 0.503263 Eh
Thermal correction to Enthalpy 0.504207 Eh
Thermal correction to Gibbs Free Energy 0.419382 Eh
Sum of electronic and zero-point Energies -1114.322109 Eh
Sum of electronic and thermal Energies -1114.297197 Eh
Sum of electronic and thermal Enthalpies -1114.296252 Eh
Sum of electronic and thermal Free Energies -1114.381077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6476 4.0280 0.8701 4.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9429 -152.8142 -145.8206 20.6647 -14.7479 1.6752

Report data Creative Commons License
This HTML file Creative Commons License