GENERAL INFO

Title: 000076731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -538.019730956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4124 -1.4618 -0.0174 1.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4188 -80.8616 -64.0324 -3.9116 -0.0494 -0.1546

JOB |

Energies

Energy Value Units
SCF Done: -538.019730387 Eh
Zero-point correction 0.193569 Eh
Thermal correction to Energy 0.205239 Eh
Thermal correction to Enthalpy 0.206184 Eh
Thermal correction to Gibbs Free Energy 0.153467 Eh
Sum of electronic and zero-point Energies -537.826161 Eh
Sum of electronic and thermal Energies -537.814491 Eh
Sum of electronic and thermal Enthalpies -537.813547 Eh
Sum of electronic and thermal Free Energies -537.866264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4049 0.0282 -1.4637 1.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3660 -64.0356 -80.6704 0.0763 -3.7262 0.2743

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