GENERAL INFO

Title: 000080183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50813
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: -428.376425522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5730 0.0307 1.7457 1.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4155 -59.4070 -67.7646 1.3840 4.4813 1.5580

JOB |

Energies

Energy Value Units
SCF Done: -428.376391226 Eh
Zero-point correction 0.248298 Eh
Thermal correction to Energy 0.261833 Eh
Thermal correction to Enthalpy 0.262777 Eh
Thermal correction to Gibbs Free Energy 0.208084 Eh
Sum of electronic and zero-point Energies -428.128093 Eh
Sum of electronic and thermal Energies -428.114558 Eh
Sum of electronic and thermal Enthalpies -428.113614 Eh
Sum of electronic and thermal Free Energies -428.168307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5544 -0.6014 1.6452 1.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1754 -59.4804 -67.9621 2.8705 -3.7183 1.3678

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