GENERAL INFO

Title: 000146900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78406
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: -927.944820286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3402 -0.7725 0.9333 1.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4247 -122.9662 -136.7972 4.0160 -1.0830 1.3380

JOB |

Energies

Energy Value Units
SCF Done: -927.944812302 Eh
Zero-point correction 0.424081 Eh
Thermal correction to Energy 0.451364 Eh
Thermal correction to Enthalpy 0.452308 Eh
Thermal correction to Gibbs Free Energy 0.360983 Eh
Sum of electronic and zero-point Energies -927.520731 Eh
Sum of electronic and thermal Energies -927.493448 Eh
Sum of electronic and thermal Enthalpies -927.492504 Eh
Sum of electronic and thermal Free Energies -927.583829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3789 0.7720 -0.9188 1.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2379 -123.2738 -136.7849 -3.6630 0.6416 1.5864

Report data Creative Commons License
This HTML file Creative Commons License