GENERAL INFO

Title: 000143867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77618
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: -465.451483932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0328 0.9749 1.5059 2.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6538 -64.1670 -65.0686 0.3540 0.2828 1.0316

JOB |

Energies

Energy Value Units
SCF Done: -465.451475432 Eh
Zero-point correction 0.247053 Eh
Thermal correction to Energy 0.260528 Eh
Thermal correction to Enthalpy 0.261472 Eh
Thermal correction to Gibbs Free Energy 0.209339 Eh
Sum of electronic and zero-point Energies -465.204423 Eh
Sum of electronic and thermal Energies -465.190948 Eh
Sum of electronic and thermal Enthalpies -465.190004 Eh
Sum of electronic and thermal Free Energies -465.242136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0502 1.0863 1.4028 2.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7737 -63.8981 -65.3014 0.3465 0.1707 0.9645

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