GENERAL INFO

Title: 000237207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2
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: -538.010025953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2389 1.3783 -3.2917 4.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0886 -62.1409 -74.6963 -0.8092 -7.6327 -3.0599

JOB |

Energies

Energy Value Units
SCF Done: -538.010060571 Eh
Zero-point correction 0.193932 Eh
Thermal correction to Energy 0.206100 Eh
Thermal correction to Enthalpy 0.207044 Eh
Thermal correction to Gibbs Free Energy 0.154330 Eh
Sum of electronic and zero-point Energies -537.816129 Eh
Sum of electronic and thermal Energies -537.803961 Eh
Sum of electronic and thermal Enthalpies -537.803016 Eh
Sum of electronic and thermal Free Energies -537.855730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1853 2.5891 2.5035 4.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3715 -61.7922 -75.3667 -1.9766 -7.0859 -2.6117

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