GENERAL INFO

Title: 000021792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -981.944361068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6905 0.0839 -0.5740 1.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1498 -137.0913 -131.6032 3.3215 6.4073 -4.0969

JOB |

Energies

Energy Value Units
SCF Done: -981.944378664 Eh
Zero-point correction 0.414163 Eh
Thermal correction to Energy 0.435034 Eh
Thermal correction to Enthalpy 0.435978 Eh
Thermal correction to Gibbs Free Energy 0.362774 Eh
Sum of electronic and zero-point Energies -981.530216 Eh
Sum of electronic and thermal Energies -981.509344 Eh
Sum of electronic and thermal Enthalpies -981.508400 Eh
Sum of electronic and thermal Free Energies -981.581605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6913 0.0554 0.5751 1.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7955 -136.0661 -132.3583 -1.5321 6.7909 4.1967

Report data Creative Commons License
This HTML file Creative Commons License