GENERAL INFO

Title: 000092168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109291
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: -465.463745787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6399 3.3957 -0.6073 4.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9731 -77.0664 -60.6346 5.5645 1.3688 1.4561

JOB |

Energies

Energy Value Units
SCF Done: -465.463725276 Eh
Zero-point correction 0.250361 Eh
Thermal correction to Energy 0.262922 Eh
Thermal correction to Enthalpy 0.263867 Eh
Thermal correction to Gibbs Free Energy 0.212630 Eh
Sum of electronic and zero-point Energies -465.213365 Eh
Sum of electronic and thermal Energies -465.200803 Eh
Sum of electronic and thermal Enthalpies -465.199859 Eh
Sum of electronic and thermal Free Energies -465.251095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3728 -3.6377 0.0598 4.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2172 -77.1572 -61.4593 3.8350 -1.2784 0.0941

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