GENERAL INFO

Title: 000127148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -892.466156231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2731 2.6092 0.4211 2.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4797 -131.0093 -126.0764 -4.0444 5.3473 -5.1335

JOB |

Energies

Energy Value Units
SCF Done: -892.466204352 Eh
Zero-point correction 0.475877 Eh
Thermal correction to Energy 0.496110 Eh
Thermal correction to Enthalpy 0.497054 Eh
Thermal correction to Gibbs Free Energy 0.429789 Eh
Sum of electronic and zero-point Energies -891.990327 Eh
Sum of electronic and thermal Energies -891.970094 Eh
Sum of electronic and thermal Enthalpies -891.969150 Eh
Sum of electronic and thermal Free Energies -892.036415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2399 -2.6414 0.1463 2.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6051 -132.0300 -125.0343 -3.3496 -5.6504 4.5821

Report data Creative Commons License
This HTML file Creative Commons License