GENERAL INFO

Title: 000030181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20981
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: -501.150522287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5445 -0.0117 -0.1766 0.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7026 -63.1570 -63.9396 -7.1475 4.8638 1.3482

JOB |

Energies

Energy Value Units
SCF Done: -501.150623951 Eh
Zero-point correction 0.210674 Eh
Thermal correction to Energy 0.222524 Eh
Thermal correction to Enthalpy 0.223468 Eh
Thermal correction to Gibbs Free Energy 0.173566 Eh
Sum of electronic and zero-point Energies -500.939950 Eh
Sum of electronic and thermal Energies -500.928100 Eh
Sum of electronic and thermal Enthalpies -500.927156 Eh
Sum of electronic and thermal Free Energies -500.977058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1435 -0.5180 0.1975 0.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0894 -88.1571 -63.5876 0.2547 0.1052 -4.1059

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