GENERAL INFO

Title: 000096403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64325
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: -499.930108539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0861 -0.3365 -0.0001 1.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6429 -57.9223 -69.0928 -6.4980 -0.0009 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -499.930116036 Eh
Zero-point correction 0.188813 Eh
Thermal correction to Energy 0.200233 Eh
Thermal correction to Enthalpy 0.201177 Eh
Thermal correction to Gibbs Free Energy 0.152013 Eh
Sum of electronic and zero-point Energies -499.741303 Eh
Sum of electronic and thermal Energies -499.729883 Eh
Sum of electronic and thermal Enthalpies -499.728939 Eh
Sum of electronic and thermal Free Energies -499.778103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0822 -0.3489 -0.0001 1.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5276 -58.0908 -69.0929 -6.5050 -0.0009 0.0005

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