GENERAL INFO

Title: 000198512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 O 3
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: -814.178809897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0770 0.4182 2.0475 2.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5858 -110.7391 -115.9241 0.3025 -0.6731 -0.2704

JOB |

Energies

Energy Value Units
SCF Done: -814.178672382 Eh
Zero-point correction 0.426401 Eh
Thermal correction to Energy 0.447784 Eh
Thermal correction to Enthalpy 0.448728 Eh
Thermal correction to Gibbs Free Energy 0.375752 Eh
Sum of electronic and zero-point Energies -813.752271 Eh
Sum of electronic and thermal Energies -813.730889 Eh
Sum of electronic and thermal Enthalpies -813.729945 Eh
Sum of electronic and thermal Free Energies -813.802920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3065 -0.2176 2.0570 2.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7776 -110.7428 -115.6393 0.3938 1.0937 -0.0943

Report data Creative Commons License
This HTML file Creative Commons License