GENERAL INFO

Title: 000078760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51879
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: -499.928804568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2030 0.1232 0.0118 0.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2768 -62.1800 -69.1497 -10.7432 0.4334 -0.2248

JOB |

Energies

Energy Value Units
SCF Done: -499.928807341 Eh
Zero-point correction 0.189194 Eh
Thermal correction to Energy 0.200403 Eh
Thermal correction to Enthalpy 0.201347 Eh
Thermal correction to Gibbs Free Energy 0.151988 Eh
Sum of electronic and zero-point Energies -499.739613 Eh
Sum of electronic and thermal Energies -499.728404 Eh
Sum of electronic and thermal Enthalpies -499.727460 Eh
Sum of electronic and thermal Free Energies -499.776819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2017 -0.1258 0.0040 0.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0242 -62.4478 -69.1619 -10.6226 0.0060 -0.0055

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