GENERAL INFO

Title: 000068238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40573
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: -538.005988026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0006 0.0036 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0644 -88.1006 -70.8538 -0.0187 -0.0003 -2.3779

JOB |

Energies

Energy Value Units
SCF Done: -538.006066578 Eh
Zero-point correction 0.192151 Eh
Thermal correction to Energy 0.205215 Eh
Thermal correction to Enthalpy 0.206160 Eh
Thermal correction to Gibbs Free Energy 0.152944 Eh
Sum of electronic and zero-point Energies -537.813915 Eh
Sum of electronic and thermal Energies -537.800851 Eh
Sum of electronic and thermal Enthalpies -537.799907 Eh
Sum of electronic and thermal Free Energies -537.853123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0036 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0646 -88.4209 -70.5314 -0.0001 -0.0018 0.0087

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