GENERAL INFO

Title: 000079755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51081
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: -499.928793010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.8632 0.0043 1.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1439 -64.4273 -69.1305 0.0000 -0.0020 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -499.928793076 Eh
Zero-point correction 0.188651 Eh
Thermal correction to Energy 0.199372 Eh
Thermal correction to Enthalpy 0.200316 Eh
Thermal correction to Gibbs Free Energy 0.152619 Eh
Sum of electronic and zero-point Energies -499.740142 Eh
Sum of electronic and thermal Energies -499.729421 Eh
Sum of electronic and thermal Enthalpies -499.728477 Eh
Sum of electronic and thermal Free Energies -499.776174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.8632 -0.0061 1.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1439 -64.3886 -69.1305 -0.0002 -0.0018 -0.0103

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