GENERAL INFO

Title: 000101774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1044.91475482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2013 0.5883 0.0506 1.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6594 -140.2913 -145.3226 7.7443 -19.0770 -0.4545

JOB |

Energies

Energy Value Units
SCF Done: -1044.91478311 Eh
Zero-point correction 0.512171 Eh
Thermal correction to Energy 0.536237 Eh
Thermal correction to Enthalpy 0.537181 Eh
Thermal correction to Gibbs Free Energy 0.461298 Eh
Sum of electronic and zero-point Energies -1044.402612 Eh
Sum of electronic and thermal Energies -1044.378546 Eh
Sum of electronic and thermal Enthalpies -1044.377602 Eh
Sum of electronic and thermal Free Energies -1044.453485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2067 -0.5763 0.0632 1.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6472 -140.4191 -145.1503 8.8213 18.5499 0.1810

Report data Creative Commons License
This HTML file Creative Commons License