GENERAL INFO

Title: 000020083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 1
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: -390.335696191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7978 -0.8129 0.8958 2.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5580 -58.6619 -58.6636 -4.9226 3.0613 0.6399

JOB |

Energies

Energy Value Units
SCF Done: -390.335711997 Eh
Zero-point correction 0.244931 Eh
Thermal correction to Energy 0.257442 Eh
Thermal correction to Enthalpy 0.258386 Eh
Thermal correction to Gibbs Free Energy 0.205715 Eh
Sum of electronic and zero-point Energies -390.090781 Eh
Sum of electronic and thermal Energies -390.078270 Eh
Sum of electronic and thermal Enthalpies -390.077326 Eh
Sum of electronic and thermal Free Energies -390.129997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7915 -0.7446 0.9650 2.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4975 -58.5710 -58.8121 -4.6678 3.4990 0.6554

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