GENERAL INFO

Title: 000048286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1003.17128756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0077 -8.9476 -3.3608 10.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8157 -125.0997 -132.7514 15.6187 -4.7993 0.2707

JOB |

Energies

Energy Value Units
SCF Done: -1003.17120067 Eh
Zero-point correction 0.499979 Eh
Thermal correction to Energy 0.526776 Eh
Thermal correction to Enthalpy 0.527720 Eh
Thermal correction to Gibbs Free Energy 0.441864 Eh
Sum of electronic and zero-point Energies -1002.671221 Eh
Sum of electronic and thermal Energies -1002.644425 Eh
Sum of electronic and thermal Enthalpies -1002.643481 Eh
Sum of electronic and thermal Free Energies -1002.729336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0968 -9.1651 -2.5197 9.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8751 -125.9028 -133.4513 9.9034 -5.5802 0.0501

Report data Creative Commons License
This HTML file Creative Commons License