GENERAL INFO

Title: 000065722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -852.894190798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8726 -1.8865 -0.1626 3.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1594 -122.5573 -131.1024 -13.5848 -6.4477 -1.5711

JOB |

Energies

Energy Value Units
SCF Done: -852.894187709 Eh
Zero-point correction 0.420297 Eh
Thermal correction to Energy 0.444604 Eh
Thermal correction to Enthalpy 0.445548 Eh
Thermal correction to Gibbs Free Energy 0.365139 Eh
Sum of electronic and zero-point Energies -852.473891 Eh
Sum of electronic and thermal Energies -852.449584 Eh
Sum of electronic and thermal Enthalpies -852.448640 Eh
Sum of electronic and thermal Free Energies -852.529048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8745 -1.8706 -0.2832 3.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6575 -122.5084 -131.3020 -13.0920 -7.2613 -1.0862

Report data Creative Commons License
This HTML file Creative Commons License