GENERAL INFO

Title: 000097885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -576.055120938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0498 1.9362 0.0063 1.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6897 -80.9668 -71.1871 -5.8988 -0.0260 -0.0175

JOB |

Energies

Energy Value Units
SCF Done: -576.055120460 Eh
Zero-point correction 0.199746 Eh
Thermal correction to Energy 0.211704 Eh
Thermal correction to Enthalpy 0.212649 Eh
Thermal correction to Gibbs Free Energy 0.160101 Eh
Sum of electronic and zero-point Energies -575.855375 Eh
Sum of electronic and thermal Energies -575.843416 Eh
Sum of electronic and thermal Enthalpies -575.842472 Eh
Sum of electronic and thermal Free Energies -575.895019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0199 -1.9367 0.0058 1.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5072 -81.1753 -71.1874 5.3001 -0.0083 0.0453

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