GENERAL INFO

Title: 000095650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60780
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: -540.602263287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5944 -0.9009 1.0604 4.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3449 -66.7086 -69.1427 1.0644 -2.2773 -1.9051

JOB |

Energies

Energy Value Units
SCF Done: -540.602237733 Eh
Zero-point correction 0.253947 Eh
Thermal correction to Energy 0.268257 Eh
Thermal correction to Enthalpy 0.269201 Eh
Thermal correction to Gibbs Free Energy 0.211391 Eh
Sum of electronic and zero-point Energies -540.348290 Eh
Sum of electronic and thermal Energies -540.333981 Eh
Sum of electronic and thermal Enthalpies -540.333037 Eh
Sum of electronic and thermal Free Energies -540.390847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5971 -0.8901 1.0588 4.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1453 -67.0273 -68.9958 1.3886 -2.3165 -1.9047

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