GENERAL INFO

Title: 000073927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -538.032787512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0698 0.1726 -1.5162 1.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8127 -65.5588 -78.1282 0.6800 -4.5723 1.2489

JOB |

Energies

Energy Value Units
SCF Done: -538.032782476 Eh
Zero-point correction 0.194741 Eh
Thermal correction to Energy 0.206977 Eh
Thermal correction to Enthalpy 0.207921 Eh
Thermal correction to Gibbs Free Energy 0.152685 Eh
Sum of electronic and zero-point Energies -537.838041 Eh
Sum of electronic and thermal Energies -537.825805 Eh
Sum of electronic and thermal Enthalpies -537.824861 Eh
Sum of electronic and thermal Free Energies -537.880097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0686 -0.1773 1.5165 1.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6290 -65.5676 -78.2043 -0.6904 4.4583 1.3036

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