GENERAL INFO

Title: 000090902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60377
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: -499.934224754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3663 -1.2508 1.3027 1.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1988 -64.8840 -70.5047 2.3139 0.6861 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -499.934237938 Eh
Zero-point correction 0.188829 Eh
Thermal correction to Energy 0.200117 Eh
Thermal correction to Enthalpy 0.201061 Eh
Thermal correction to Gibbs Free Energy 0.151400 Eh
Sum of electronic and zero-point Energies -499.745409 Eh
Sum of electronic and thermal Energies -499.734121 Eh
Sum of electronic and thermal Enthalpies -499.733177 Eh
Sum of electronic and thermal Free Energies -499.782838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4326 1.5880 0.8284 1.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1879 -65.0270 -70.1023 2.3073 0.2764 -1.5021

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