GENERAL INFO

Title: 000088381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -661.512641782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3999 -0.5317 1.5069 1.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3005 -100.8240 -101.2375 -0.4478 0.9828 0.8928

JOB |

Energies

Energy Value Units
SCF Done: -661.512679289 Eh
Zero-point correction 0.378710 Eh
Thermal correction to Energy 0.394914 Eh
Thermal correction to Enthalpy 0.395858 Eh
Thermal correction to Gibbs Free Energy 0.337864 Eh
Sum of electronic and zero-point Energies -661.133969 Eh
Sum of electronic and thermal Energies -661.117765 Eh
Sum of electronic and thermal Enthalpies -661.116821 Eh
Sum of electronic and thermal Free Energies -661.174815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3870 0.5349 1.5093 1.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3338 -100.7704 -101.1983 -0.5659 -1.0014 -0.8422

Report data Creative Commons License
This HTML file Creative Commons License