GENERAL INFO

Title: 000079139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51618
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: -501.162325559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4715 1.3202 0.3110 1.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5560 -70.7898 -66.2858 -1.6371 -1.5198 -2.2444

JOB |

Energies

Energy Value Units
SCF Done: -501.162346754 Eh
Zero-point correction 0.215128 Eh
Thermal correction to Energy 0.225120 Eh
Thermal correction to Enthalpy 0.226064 Eh
Thermal correction to Gibbs Free Energy 0.178703 Eh
Sum of electronic and zero-point Energies -500.947219 Eh
Sum of electronic and thermal Energies -500.937227 Eh
Sum of electronic and thermal Enthalpies -500.936283 Eh
Sum of electronic and thermal Free Energies -500.983644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4478 -1.3030 0.4046 1.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4765 -70.5077 -66.6406 -1.3331 1.5687 2.5853

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