GENERAL INFO

Title: 000150891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -1043.69918434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0790 -2.4336 0.1364 4.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5813 -148.7871 -147.1338 4.6959 -11.7524 -5.7820

JOB |

Energies

Energy Value Units
SCF Done: -1043.69917452 Eh
Zero-point correction 0.489432 Eh
Thermal correction to Energy 0.512856 Eh
Thermal correction to Enthalpy 0.513800 Eh
Thermal correction to Gibbs Free Energy 0.438504 Eh
Sum of electronic and zero-point Energies -1043.209743 Eh
Sum of electronic and thermal Energies -1043.186319 Eh
Sum of electronic and thermal Enthalpies -1043.185374 Eh
Sum of electronic and thermal Free Energies -1043.260671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1143 2.3725 -0.1547 4.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5585 -148.2863 -147.3852 -4.2019 11.8003 -5.9636

Report data Creative Commons License
This HTML file Creative Commons License