GENERAL INFO

Title: 000085699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54078
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: -538.010836255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4122 -2.8564 -0.3960 3.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8575 -68.5425 -73.8606 3.8084 3.4388 2.4966

JOB |

Energies

Energy Value Units
SCF Done: -538.010852686 Eh
Zero-point correction 0.197818 Eh
Thermal correction to Energy 0.208229 Eh
Thermal correction to Enthalpy 0.209174 Eh
Thermal correction to Gibbs Free Energy 0.162278 Eh
Sum of electronic and zero-point Energies -537.813035 Eh
Sum of electronic and thermal Energies -537.802623 Eh
Sum of electronic and thermal Enthalpies -537.801679 Eh
Sum of electronic and thermal Free Energies -537.848574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3529 2.8898 -0.3588 3.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4500 -68.2594 -73.8953 3.6050 -3.3658 -2.5156

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