GENERAL INFO

Title: 000030938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20494
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: -538.031513318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3316 -0.1109 -1.2866 1.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8478 -65.0537 -78.2611 1.3858 -3.9091 1.6981

JOB |

Energies

Energy Value Units
SCF Done: -538.031509654 Eh
Zero-point correction 0.195268 Eh
Thermal correction to Energy 0.207133 Eh
Thermal correction to Enthalpy 0.208077 Eh
Thermal correction to Gibbs Free Energy 0.155119 Eh
Sum of electronic and zero-point Energies -537.836242 Eh
Sum of electronic and thermal Energies -537.824377 Eh
Sum of electronic and thermal Enthalpies -537.823432 Eh
Sum of electronic and thermal Free Energies -537.876390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3296 0.0665 -1.2900 1.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7114 -65.2110 -78.2046 1.5096 3.6474 -2.1134

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