GENERAL INFO

Title: 000109418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -428.392631873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8011 1.2114 0.9762 1.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5458 -66.8069 -64.0955 2.1000 2.5803 -0.9213

JOB |

Energies

Energy Value Units
SCF Done: -428.392632282 Eh
Zero-point correction 0.253298 Eh
Thermal correction to Energy 0.264808 Eh
Thermal correction to Enthalpy 0.265752 Eh
Thermal correction to Gibbs Free Energy 0.216978 Eh
Sum of electronic and zero-point Energies -428.139334 Eh
Sum of electronic and thermal Energies -428.127824 Eh
Sum of electronic and thermal Enthalpies -428.126880 Eh
Sum of electronic and thermal Free Energies -428.175654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8141 1.2055 0.9728 1.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5197 -66.8319 -64.1411 2.0196 2.5080 -0.9603

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