GENERAL INFO

Title: 000069420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -465.463894263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 -0.0017 -0.0053 0.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6919 -62.1064 -60.7270 3.0580 -16.5634 -3.2082

JOB |

Energies

Energy Value Units
SCF Done: -465.463862761 Eh
Zero-point correction 0.250259 Eh
Thermal correction to Energy 0.263834 Eh
Thermal correction to Enthalpy 0.264778 Eh
Thermal correction to Gibbs Free Energy 0.208708 Eh
Sum of electronic and zero-point Energies -465.213604 Eh
Sum of electronic and thermal Energies -465.200029 Eh
Sum of electronic and thermal Enthalpies -465.199085 Eh
Sum of electronic and thermal Free Energies -465.255155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 0.0014 0.0053 0.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4161 -61.7406 -61.3693 -4.1920 16.6501 -3.1861

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