GENERAL INFO

Title: 000110941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 2
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: -465.465220756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1994 -0.6302 1.9974 2.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6639 -63.3485 -64.3212 0.9569 1.6464 0.2918

JOB |

Energies

Energy Value Units
SCF Done: -465.465211947 Eh
Zero-point correction 0.248085 Eh
Thermal correction to Energy 0.261813 Eh
Thermal correction to Enthalpy 0.262757 Eh
Thermal correction to Gibbs Free Energy 0.206611 Eh
Sum of electronic and zero-point Energies -465.217127 Eh
Sum of electronic and thermal Energies -465.203399 Eh
Sum of electronic and thermal Enthalpies -465.202455 Eh
Sum of electronic and thermal Free Energies -465.258601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1681 -0.7107 -1.9889 2.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7159 -63.3904 -64.1329 -0.7578 1.6903 -0.2126

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