GENERAL INFO

Title: 000027000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18804
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: -538.021551423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0448 -2.2160 0.8272 2.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2372 -68.5909 -73.6973 -6.6887 3.0012 0.5385

JOB |

Energies

Energy Value Units
SCF Done: -538.021520820 Eh
Zero-point correction 0.194412 Eh
Thermal correction to Energy 0.206731 Eh
Thermal correction to Enthalpy 0.207675 Eh
Thermal correction to Gibbs Free Energy 0.155259 Eh
Sum of electronic and zero-point Energies -537.827109 Eh
Sum of electronic and thermal Energies -537.814790 Eh
Sum of electronic and thermal Enthalpies -537.813846 Eh
Sum of electronic and thermal Free Energies -537.866262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0428 -2.3182 -0.4744 2.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0510 -68.9042 -73.5288 6.9355 1.4353 -1.7110

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