GENERAL INFO

Title: 000236044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O4
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: -924.968411391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2749 0.0050 1.9616 1.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9869 -106.5045 -121.6761 7.1505 2.7144 0.9785

JOB |

Energies

Energy Value Units
SCF Done: -924.968368154 Eh
Zero-point correction 0.389673 Eh
Thermal correction to Energy 0.414096 Eh
Thermal correction to Enthalpy 0.415040 Eh
Thermal correction to Gibbs Free Energy 0.330845 Eh
Sum of electronic and zero-point Energies -924.578695 Eh
Sum of electronic and thermal Energies -924.554273 Eh
Sum of electronic and thermal Enthalpies -924.553328 Eh
Sum of electronic and thermal Free Energies -924.637523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0701 -0.2461 -1.9639 1.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7219 -136.5707 -122.5633 1.1504 -0.4588 -2.5537

Report data Creative Commons License
This HTML file Creative Commons License