GENERAL INFO

Title: 000155383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1005.58714269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9716 -1.5004 -0.4073 1.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6379 -140.3511 -144.1027 -2.6365 6.1805 -1.2426

JOB |

Energies

Energy Value Units
SCF Done: -1005.58715214 Eh
Zero-point correction 0.472707 Eh
Thermal correction to Energy 0.501098 Eh
Thermal correction to Enthalpy 0.502042 Eh
Thermal correction to Gibbs Free Energy 0.407204 Eh
Sum of electronic and zero-point Energies -1005.114446 Eh
Sum of electronic and thermal Energies -1005.086054 Eh
Sum of electronic and thermal Enthalpies -1005.085110 Eh
Sum of electronic and thermal Free Energies -1005.179948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0013 -1.3951 -0.6410 1.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5013 -139.7474 -143.1723 -4.1596 7.0845 -1.0179

Report data Creative Commons License
This HTML file Creative Commons License