GENERAL INFO

Title: 000191850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -892.178891186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3818 1.9655 0.5301 6.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5474 -128.8437 -135.9719 14.5399 6.4031 5.4754

JOB |

Energies

Energy Value Units
SCF Done: -892.178861531 Eh
Zero-point correction 0.448293 Eh
Thermal correction to Energy 0.474048 Eh
Thermal correction to Enthalpy 0.474992 Eh
Thermal correction to Gibbs Free Energy 0.390586 Eh
Sum of electronic and zero-point Energies -891.730569 Eh
Sum of electronic and thermal Energies -891.704814 Eh
Sum of electronic and thermal Enthalpies -891.703870 Eh
Sum of electronic and thermal Free Energies -891.788275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4452 1.8184 0.1645 6.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0496 -125.0837 -138.4130 13.5678 3.7624 2.4918

Report data Creative Commons License
This HTML file Creative Commons License