GENERAL INFO

Title: 000093781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64905
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: -499.934063807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7259 -1.5669 -1.3677 2.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9507 -58.8091 -68.4399 -7.8916 4.8217 -1.5774

JOB |

Energies

Energy Value Units
SCF Done: -499.934063179 Eh
Zero-point correction 0.188799 Eh
Thermal correction to Energy 0.200115 Eh
Thermal correction to Enthalpy 0.201059 Eh
Thermal correction to Gibbs Free Energy 0.149534 Eh
Sum of electronic and zero-point Energies -499.745264 Eh
Sum of electronic and thermal Energies -499.733948 Eh
Sum of electronic and thermal Enthalpies -499.733004 Eh
Sum of electronic and thermal Free Energies -499.784529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7234 -1.5629 -1.3735 2.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0253 -58.9217 -68.4569 -8.1512 4.5424 -1.4481

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