GENERAL INFO

Title: 000079812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51044
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: -537.998119170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7760 2.4570 0.1716 6.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3515 -65.1305 -73.4386 -2.6734 -0.1836 -0.4807

JOB |

Energies

Energy Value Units
SCF Done: -537.998136335 Eh
Zero-point correction 0.194954 Eh
Thermal correction to Energy 0.206836 Eh
Thermal correction to Enthalpy 0.207780 Eh
Thermal correction to Gibbs Free Energy 0.156320 Eh
Sum of electronic and zero-point Energies -537.803182 Eh
Sum of electronic and thermal Energies -537.791300 Eh
Sum of electronic and thermal Enthalpies -537.790356 Eh
Sum of electronic and thermal Free Energies -537.841816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8036 -2.3977 -0.0016 6.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1651 -65.1268 -73.4653 -2.9400 -0.0530 0.0006

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