GENERAL INFO

Title: 000154827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97385
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: -425.971367917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5986 -1.2346 -0.4532 2.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2048 -58.2269 -62.7064 5.3376 1.7646 -2.3684

JOB |

Energies

Energy Value Units
SCF Done: -425.971380822 Eh
Zero-point correction 0.206349 Eh
Thermal correction to Energy 0.217694 Eh
Thermal correction to Enthalpy 0.218639 Eh
Thermal correction to Gibbs Free Energy 0.169135 Eh
Sum of electronic and zero-point Energies -425.765032 Eh
Sum of electronic and thermal Energies -425.753686 Eh
Sum of electronic and thermal Enthalpies -425.752742 Eh
Sum of electronic and thermal Free Energies -425.802246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6084 1.2325 -0.4222 2.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2986 -58.2236 -62.5467 5.3114 -1.5409 2.6043

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