GENERAL INFO

Title: 000007590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4274
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: -538.020053315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8040 1.7089 -0.1402 1.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7255 -73.3786 -68.7045 1.4687 -1.5598 0.0394

JOB |

Energies

Energy Value Units
SCF Done: -538.020041200 Eh
Zero-point correction 0.195564 Eh
Thermal correction to Energy 0.207416 Eh
Thermal correction to Enthalpy 0.208360 Eh
Thermal correction to Gibbs Free Energy 0.154923 Eh
Sum of electronic and zero-point Energies -537.824478 Eh
Sum of electronic and thermal Energies -537.812625 Eh
Sum of electronic and thermal Enthalpies -537.811681 Eh
Sum of electronic and thermal Free Energies -537.865119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6973 1.7528 0.1665 1.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2522 -72.6142 -68.8366 -1.9217 -1.2174 -0.3020

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