GENERAL INFO

Title: 000014717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1081.78918414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2303 -1.4566 -0.7883 2.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7287 -146.3363 -149.8999 9.2206 -18.7830 -0.3793

JOB |

Energies

Energy Value Units
SCF Done: -1081.78919708 Eh
Zero-point correction 0.493155 Eh
Thermal correction to Energy 0.518281 Eh
Thermal correction to Enthalpy 0.519226 Eh
Thermal correction to Gibbs Free Energy 0.438118 Eh
Sum of electronic and zero-point Energies -1081.296042 Eh
Sum of electronic and thermal Energies -1081.270916 Eh
Sum of electronic and thermal Enthalpies -1081.269972 Eh
Sum of electronic and thermal Free Energies -1081.351079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2537 -1.4219 0.7858 2.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0379 -146.6270 -149.6417 -9.8376 -18.4277 0.2288

Report data Creative Commons License
This HTML file Creative Commons License