GENERAL INFO

Title: 000020918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -928.126377756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8843 -0.5625 0.5156 1.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4457 -128.2462 -132.2352 17.1726 -4.6286 0.0536

JOB |

Energies

Energy Value Units
SCF Done: -928.126435190 Eh
Zero-point correction 0.435012 Eh
Thermal correction to Energy 0.456024 Eh
Thermal correction to Enthalpy 0.456968 Eh
Thermal correction to Gibbs Free Energy 0.387238 Eh
Sum of electronic and zero-point Energies -927.691424 Eh
Sum of electronic and thermal Energies -927.670411 Eh
Sum of electronic and thermal Enthalpies -927.669467 Eh
Sum of electronic and thermal Free Energies -927.739197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9001 0.5751 -0.4734 1.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8977 -127.9088 -132.1950 -17.3484 3.9016 -0.0103

Report data Creative Commons License
This HTML file Creative Commons License