GENERAL INFO

Title: 000148535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80154
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: -537.955462696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1756 3.3310 0.6242 3.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9455 -69.4121 -72.7695 0.4255 -6.4489 -5.8145

JOB |

Energies

Energy Value Units
SCF Done: -537.955454083 Eh
Zero-point correction 0.194214 Eh
Thermal correction to Energy 0.205949 Eh
Thermal correction to Enthalpy 0.206894 Eh
Thermal correction to Gibbs Free Energy 0.156113 Eh
Sum of electronic and zero-point Energies -537.761241 Eh
Sum of electronic and thermal Energies -537.749505 Eh
Sum of electronic and thermal Enthalpies -537.748561 Eh
Sum of electronic and thermal Free Energies -537.799342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3473 -2.7267 1.9027 3.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4723 -66.3706 -75.9251 2.7400 6.6674 2.7404

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