GENERAL INFO

Title: 000061897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44660
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: -499.923675374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8729 1.8044 -1.2268 3.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5613 -69.6672 -61.9129 8.2053 -3.9259 -0.5781

JOB |

Energies

Energy Value Units
SCF Done: -499.923692057 Eh
Zero-point correction 0.187188 Eh
Thermal correction to Energy 0.199130 Eh
Thermal correction to Enthalpy 0.200074 Eh
Thermal correction to Gibbs Free Energy 0.147961 Eh
Sum of electronic and zero-point Energies -499.736504 Eh
Sum of electronic and thermal Energies -499.724562 Eh
Sum of electronic and thermal Enthalpies -499.723618 Eh
Sum of electronic and thermal Free Energies -499.775731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6740 1.9952 1.3719 3.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7170 -71.0997 -62.0548 -7.7247 -4.0750 -0.1908

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