GENERAL INFO

Title: 000095331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61057
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: -428.394898498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0378 0.7529 -1.0477 1.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7181 -60.6853 -65.1681 2.6624 0.4365 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -428.394914066 Eh
Zero-point correction 0.253751 Eh
Thermal correction to Energy 0.265049 Eh
Thermal correction to Enthalpy 0.265993 Eh
Thermal correction to Gibbs Free Energy 0.217519 Eh
Sum of electronic and zero-point Energies -428.141164 Eh
Sum of electronic and thermal Energies -428.129866 Eh
Sum of electronic and thermal Enthalpies -428.128921 Eh
Sum of electronic and thermal Free Energies -428.177395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0284 -0.7506 -1.0586 1.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6356 -60.7104 -65.1742 2.6840 -0.3897 0.0170

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