GENERAL INFO

Title: 000223056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O2
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: -465.467887116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 0.0793 0.3262 0.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2305 -67.1126 -58.6844 7.4653 -1.8760 2.9938

JOB |

Energies

Energy Value Units
SCF Done: -465.467902895 Eh
Zero-point correction 0.249323 Eh
Thermal correction to Energy 0.262748 Eh
Thermal correction to Enthalpy 0.263692 Eh
Thermal correction to Gibbs Free Energy 0.209175 Eh
Sum of electronic and zero-point Energies -465.218580 Eh
Sum of electronic and thermal Energies -465.205155 Eh
Sum of electronic and thermal Enthalpies -465.204211 Eh
Sum of electronic and thermal Free Energies -465.258728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 0.0822 -0.3256 0.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5625 -66.4732 -57.9701 -6.4282 -1.6153 -1.5136

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