GENERAL INFO

Title: 000023661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15916
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: -501.164850633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3875 -1.8486 -0.0235 5.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9840 -65.5634 -65.0530 -4.9633 -0.1112 -1.0281

JOB |

Energies

Energy Value Units
SCF Done: -501.164876456 Eh
Zero-point correction 0.215376 Eh
Thermal correction to Energy 0.225176 Eh
Thermal correction to Enthalpy 0.226120 Eh
Thermal correction to Gibbs Free Energy 0.180480 Eh
Sum of electronic and zero-point Energies -500.949500 Eh
Sum of electronic and thermal Energies -500.939700 Eh
Sum of electronic and thermal Enthalpies -500.938756 Eh
Sum of electronic and thermal Free Energies -500.984397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3677 1.9055 -0.0140 5.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4543 -65.7482 -65.0051 5.3117 -0.0088 -1.0156

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