GENERAL INFO

Title: 000084804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54648
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: -499.932181298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9767 -3.0496 -0.1037 3.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3421 -61.7093 -65.8787 -11.4058 1.0397 1.0309

JOB |

Energies

Energy Value Units
SCF Done: -499.932174050 Eh
Zero-point correction 0.188886 Eh
Thermal correction to Energy 0.200413 Eh
Thermal correction to Enthalpy 0.201357 Eh
Thermal correction to Gibbs Free Energy 0.150237 Eh
Sum of electronic and zero-point Energies -499.743288 Eh
Sum of electronic and thermal Energies -499.731761 Eh
Sum of electronic and thermal Enthalpies -499.730817 Eh
Sum of electronic and thermal Free Energies -499.781937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9631 -3.0422 0.2872 3.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0128 -62.1465 -65.6945 11.1419 0.4436 -1.5303

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