GENERAL INFO

Title: 000225280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O
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: -855.379601870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6904 -2.0670 -0.0157 2.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6552 -121.6480 -134.0258 5.8732 0.0310 0.0705

JOB |

Energies

Energy Value Units
SCF Done: -855.379608108 Eh
Zero-point correction 0.470961 Eh
Thermal correction to Energy 0.494104 Eh
Thermal correction to Enthalpy 0.495048 Eh
Thermal correction to Gibbs Free Energy 0.420112 Eh
Sum of electronic and zero-point Energies -854.908647 Eh
Sum of electronic and thermal Energies -854.885504 Eh
Sum of electronic and thermal Enthalpies -854.884560 Eh
Sum of electronic and thermal Free Energies -854.959496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6969 2.0649 -0.0009 2.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6539 -121.6914 -134.0262 -5.8018 0.0088 -0.0067

Report data Creative Commons License
This HTML file Creative Commons License