GENERAL INFO

Title: 000176958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -501.157378438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7966 -1.3116 0.4762 5.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3553 -65.7151 -64.0654 -4.3291 1.8201 0.3176

JOB |

Energies

Energy Value Units
SCF Done: -501.157376131 Eh
Zero-point correction 0.215564 Eh
Thermal correction to Energy 0.225532 Eh
Thermal correction to Enthalpy 0.226476 Eh
Thermal correction to Gibbs Free Energy 0.180432 Eh
Sum of electronic and zero-point Energies -500.941812 Eh
Sum of electronic and thermal Energies -500.931844 Eh
Sum of electronic and thermal Enthalpies -500.930900 Eh
Sum of electronic and thermal Free Energies -500.976945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7621 1.4640 -0.4503 5.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8941 -65.9193 -64.0625 4.8625 -1.8366 0.3700

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