GENERAL INFO

Title: 000162798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 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: -1021.43135457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7444 0.1331 -0.7604 2.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4775 -138.3786 -143.8341 -2.3762 1.5246 0.9461

JOB |

Energies

Energy Value Units
SCF Done: -1021.43124191 Eh
Zero-point correction 0.451304 Eh
Thermal correction to Energy 0.476917 Eh
Thermal correction to Enthalpy 0.477861 Eh
Thermal correction to Gibbs Free Energy 0.391671 Eh
Sum of electronic and zero-point Energies -1020.979938 Eh
Sum of electronic and thermal Energies -1020.954325 Eh
Sum of electronic and thermal Enthalpies -1020.953381 Eh
Sum of electronic and thermal Free Energies -1021.039571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7754 -0.1915 -0.6235 2.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9172 -138.5193 -143.5657 -2.7108 -1.8998 -0.8118

Report data Creative Commons License
This HTML file Creative Commons License