GENERAL INFO

Title: 000023203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -425.962476855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1065 0.9365 -0.9130 6.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2719 -64.1414 -57.1096 2.7273 -4.1914 -0.4525

JOB |

Energies

Energy Value Units
SCF Done: -425.962463268 Eh
Zero-point correction 0.204410 Eh
Thermal correction to Energy 0.216548 Eh
Thermal correction to Enthalpy 0.217492 Eh
Thermal correction to Gibbs Free Energy 0.164811 Eh
Sum of electronic and zero-point Energies -425.758054 Eh
Sum of electronic and thermal Energies -425.745915 Eh
Sum of electronic and thermal Enthalpies -425.744971 Eh
Sum of electronic and thermal Free Energies -425.797652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0879 -0.5679 1.2708 6.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2841 -63.3985 -57.9702 -1.1679 5.5098 2.2604

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