GENERAL INFO

Title: 000136650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -499.931944798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3283 1.2799 1.1105 1.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6402 -67.8338 -65.0051 0.4725 2.3845 -4.0976

JOB |

Energies

Energy Value Units
SCF Done: -499.931905193 Eh
Zero-point correction 0.190669 Eh
Thermal correction to Energy 0.200386 Eh
Thermal correction to Enthalpy 0.201330 Eh
Thermal correction to Gibbs Free Energy 0.155710 Eh
Sum of electronic and zero-point Energies -499.741236 Eh
Sum of electronic and thermal Energies -499.731519 Eh
Sum of electronic and thermal Enthalpies -499.730575 Eh
Sum of electronic and thermal Free Energies -499.776195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3339 1.0972 1.2897 1.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5781 -66.6080 -66.3293 0.0756 2.3686 -4.3504

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