GENERAL INFO

Title: 000071552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -742.388021734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1527 2.8110 -0.5084 3.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0572 -120.6888 -113.8804 27.5280 -5.1752 1.3326

JOB |

Energies

Energy Value Units
SCF Done: -742.388080698 Eh
Zero-point correction 0.473088 Eh
Thermal correction to Energy 0.497509 Eh
Thermal correction to Enthalpy 0.498453 Eh
Thermal correction to Gibbs Free Energy 0.413944 Eh
Sum of electronic and zero-point Energies -741.914993 Eh
Sum of electronic and thermal Energies -741.890572 Eh
Sum of electronic and thermal Enthalpies -741.889627 Eh
Sum of electronic and thermal Free Energies -741.974137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1433 -2.8580 0.1149 3.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1713 -121.1559 -113.6255 -28.4217 1.2180 0.1292

Report data Creative Commons License
This HTML file Creative Commons License