GENERAL INFO

Title: 000270343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32
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: -780.259294483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0201 -0.0427 0.1126 0.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5138 -125.8667 -123.6479 -0.3683 -0.1048 -0.0393

JOB |

Energies

Energy Value Units
SCF Done: -780.259275798 Eh
Zero-point correction 0.477846 Eh
Thermal correction to Energy 0.494715 Eh
Thermal correction to Enthalpy 0.495659 Eh
Thermal correction to Gibbs Free Energy 0.435621 Eh
Sum of electronic and zero-point Energies -779.781430 Eh
Sum of electronic and thermal Energies -779.764561 Eh
Sum of electronic and thermal Enthalpies -779.763617 Eh
Sum of electronic and thermal Free Energies -779.823655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0196 -0.0425 -0.1128 0.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5179 -125.8624 -123.6445 0.3650 -0.1083 0.0345

Report data Creative Commons License
This HTML file Creative Commons License