GENERAL INFO

Title: 000249224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O4
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: -809.666702813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6038 -1.5089 1.8910 2.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1532 -95.6915 -105.8463 -0.4827 2.7533 3.1805

JOB |

Energies

Energy Value Units
SCF Done: -809.666679793 Eh
Zero-point correction 0.352095 Eh
Thermal correction to Energy 0.373444 Eh
Thermal correction to Enthalpy 0.374388 Eh
Thermal correction to Gibbs Free Energy 0.297817 Eh
Sum of electronic and zero-point Energies -809.314585 Eh
Sum of electronic and thermal Energies -809.293236 Eh
Sum of electronic and thermal Enthalpies -809.292291 Eh
Sum of electronic and thermal Free Energies -809.368863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7147 -1.7748 -1.5278 2.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9070 -96.7101 -104.5317 1.4312 2.7525 -4.4846

Report data Creative Commons License
This HTML file Creative Commons License