GENERAL INFO

Title: 000164779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 2
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: -1005.26989693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6155 3.1749 -0.4114 3.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0637 -141.4177 -138.0333 -7.4115 -4.6635 8.5342

JOB |

Energies

Energy Value Units
SCF Done: -1005.27002126 Eh
Zero-point correction 0.462902 Eh
Thermal correction to Energy 0.486644 Eh
Thermal correction to Enthalpy 0.487588 Eh
Thermal correction to Gibbs Free Energy 0.412835 Eh
Sum of electronic and zero-point Energies -1004.807119 Eh
Sum of electronic and thermal Energies -1004.783377 Eh
Sum of electronic and thermal Enthalpies -1004.782433 Eh
Sum of electronic and thermal Free Energies -1004.857186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6457 3.1843 -0.0911 3.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9359 -143.6148 -136.3569 -7.1244 -5.4765 7.7405

Report data Creative Commons License
This HTML file Creative Commons License