GENERAL INFO

Title: 000075187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49246
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: -538.023538202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3431 -0.0027 -1.6036 2.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0727 -64.5416 -73.4457 -0.0152 -7.3926 -0.0138

JOB |

Energies

Energy Value Units
SCF Done: -538.023538896 Eh
Zero-point correction 0.193617 Eh
Thermal correction to Energy 0.205461 Eh
Thermal correction to Enthalpy 0.206405 Eh
Thermal correction to Gibbs Free Energy 0.151714 Eh
Sum of electronic and zero-point Energies -537.829922 Eh
Sum of electronic and thermal Energies -537.818078 Eh
Sum of electronic and thermal Enthalpies -537.817134 Eh
Sum of electronic and thermal Free Energies -537.871825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3355 -0.0010 1.6146 2.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6691 -64.5415 -73.5928 0.0077 -7.3173 0.0048

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