GENERAL INFO

Title: 000001420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -735.684342099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5123 3.0752 -0.0208 3.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5918 -108.3407 -98.6502 3.8547 0.4216 0.2340

JOB |

Energies

Energy Value Units
SCF Done: -735.684336567 Eh
Zero-point correction 0.370917 Eh
Thermal correction to Energy 0.391802 Eh
Thermal correction to Enthalpy 0.392746 Eh
Thermal correction to Gibbs Free Energy 0.316790 Eh
Sum of electronic and zero-point Energies -735.313420 Eh
Sum of electronic and thermal Energies -735.292534 Eh
Sum of electronic and thermal Enthalpies -735.291590 Eh
Sum of electronic and thermal Free Energies -735.367547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5163 -3.0746 0.0200 3.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6980 -108.4558 -98.6442 3.4826 -0.4720 -0.1079

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