GENERAL INFO

Title: 000078724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51913
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: -499.929972103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7964 -0.9625 -1.3097 1.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2189 -62.6741 -70.8884 -1.1327 -9.1936 -5.4773

JOB |

Energies

Energy Value Units
SCF Done: -499.929986067 Eh
Zero-point correction 0.189705 Eh
Thermal correction to Energy 0.200890 Eh
Thermal correction to Enthalpy 0.201834 Eh
Thermal correction to Gibbs Free Energy 0.151324 Eh
Sum of electronic and zero-point Energies -499.740281 Eh
Sum of electronic and thermal Energies -499.729096 Eh
Sum of electronic and thermal Enthalpies -499.728152 Eh
Sum of electronic and thermal Free Energies -499.778662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7986 0.9165 1.3409 1.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1821 -62.2111 -71.1995 0.7793 9.1929 -5.0831

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