GENERAL INFO

Title: 000072415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 4
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: -885.658911351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8971 -1.1535 -0.8689 1.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5787 -117.1976 -113.7327 1.3619 -0.8010 0.2123

JOB |

Energies

Energy Value Units
SCF Done: -885.658899960 Eh
Zero-point correction 0.366893 Eh
Thermal correction to Energy 0.385766 Eh
Thermal correction to Enthalpy 0.386710 Eh
Thermal correction to Gibbs Free Energy 0.322407 Eh
Sum of electronic and zero-point Energies -885.292007 Eh
Sum of electronic and thermal Energies -885.273134 Eh
Sum of electronic and thermal Enthalpies -885.272190 Eh
Sum of electronic and thermal Free Energies -885.336493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8839 1.1696 -0.8611 1.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5360 -117.1507 -113.7331 1.5767 0.7643 -0.2390

Report data Creative Commons License
This HTML file Creative Commons License