GENERAL INFO

Title: 000031463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 2
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: -503.527091563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0606 0.2331 1.4531 2.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0484 -72.2375 -68.9046 0.9859 -0.3513 0.1190

JOB |

Energies

Energy Value Units
SCF Done: -503.527091531 Eh
Zero-point correction 0.257084 Eh
Thermal correction to Energy 0.269783 Eh
Thermal correction to Enthalpy 0.270727 Eh
Thermal correction to Gibbs Free Energy 0.218546 Eh
Sum of electronic and zero-point Energies -503.270007 Eh
Sum of electronic and thermal Energies -503.257308 Eh
Sum of electronic and thermal Enthalpies -503.256364 Eh
Sum of electronic and thermal Free Energies -503.308545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0475 0.2270 1.4724 2.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0347 -72.2177 -68.9437 1.0859 -0.3177 0.1067

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