GENERAL INFO

Title: 000151734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -855.597490426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7802 -1.1904 0.5642 1.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2680 -129.7348 -124.6468 9.6284 -4.8058 2.9176

JOB |

Energies

Energy Value Units
SCF Done: -855.597477231 Eh
Zero-point correction 0.482611 Eh
Thermal correction to Energy 0.508775 Eh
Thermal correction to Enthalpy 0.509720 Eh
Thermal correction to Gibbs Free Energy 0.418800 Eh
Sum of electronic and zero-point Energies -855.114866 Eh
Sum of electronic and thermal Energies -855.088702 Eh
Sum of electronic and thermal Enthalpies -855.087758 Eh
Sum of electronic and thermal Free Energies -855.178677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7907 1.1773 0.5767 1.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4031 -129.5701 -124.7245 9.5216 4.9333 -2.9584

Report data Creative Commons License
This HTML file Creative Commons License