GENERAL INFO

Title: 000066221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -540.609398536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2673 -1.5060 0.0362 1.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3642 -67.1615 -67.7381 0.4745 1.1317 3.7702

JOB |

Energies

Energy Value Units
SCF Done: -540.609411382 Eh
Zero-point correction 0.251916 Eh
Thermal correction to Energy 0.266804 Eh
Thermal correction to Enthalpy 0.267748 Eh
Thermal correction to Gibbs Free Energy 0.209651 Eh
Sum of electronic and zero-point Energies -540.357495 Eh
Sum of electronic and thermal Energies -540.342608 Eh
Sum of electronic and thermal Enthalpies -540.341663 Eh
Sum of electronic and thermal Free Energies -540.399760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2483 -1.5061 -0.1039 1.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3835 -66.9001 -68.0170 -0.4253 1.2279 -3.6818

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