GENERAL INFO

Title: 000111392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109000
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: -465.482095539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 0.1865 -0.1959 0.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2259 -66.7125 -60.3850 -3.6791 0.0214 -0.5090

JOB |

Energies

Energy Value Units
SCF Done: -465.482097222 Eh
Zero-point correction 0.249943 Eh
Thermal correction to Energy 0.263134 Eh
Thermal correction to Enthalpy 0.264079 Eh
Thermal correction to Gibbs Free Energy 0.210137 Eh
Sum of electronic and zero-point Energies -465.232154 Eh
Sum of electronic and thermal Energies -465.218963 Eh
Sum of electronic and thermal Enthalpies -465.218019 Eh
Sum of electronic and thermal Free Energies -465.271961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.1857 0.1966 0.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1057 -66.8444 -60.3729 3.6472 0.0220 0.4966

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