GENERAL INFO

Title: 000181910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105863
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: -537.973722093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7566 1.2030 -1.4056 1.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5783 -88.6039 -68.7005 11.5233 2.8913 0.2261

JOB |

Energies

Energy Value Units
SCF Done: -537.973701125 Eh
Zero-point correction 0.193013 Eh
Thermal correction to Energy 0.205124 Eh
Thermal correction to Enthalpy 0.206068 Eh
Thermal correction to Gibbs Free Energy 0.155495 Eh
Sum of electronic and zero-point Energies -537.780688 Eh
Sum of electronic and thermal Energies -537.768577 Eh
Sum of electronic and thermal Enthalpies -537.767633 Eh
Sum of electronic and thermal Free Energies -537.818206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8186 -1.1914 1.3806 1.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3973 -89.8038 -68.6226 -10.0799 -3.0901 -0.4351

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