GENERAL INFO

Title: 000019211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13012
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: -537.979594997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2649 0.1218 0.0016 1.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7422 -77.0065 -71.6446 -13.7140 0.0127 -0.0077

JOB |

Energies

Energy Value Units
SCF Done: -537.979581506 Eh
Zero-point correction 0.193286 Eh
Thermal correction to Energy 0.205206 Eh
Thermal correction to Enthalpy 0.206151 Eh
Thermal correction to Gibbs Free Energy 0.156169 Eh
Sum of electronic and zero-point Energies -537.786295 Eh
Sum of electronic and thermal Energies -537.774375 Eh
Sum of electronic and thermal Enthalpies -537.773431 Eh
Sum of electronic and thermal Free Energies -537.823412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2586 0.1757 0.0003 1.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8709 -78.1686 -71.6444 -13.5637 0.0006 0.0014

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