GENERAL INFO

Title: 000098180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62094
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: -537.947253336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4103 -0.7435 0.4896 1.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4727 -66.1119 -72.0450 -5.7766 1.7880 0.7586

JOB |

Energies

Energy Value Units
SCF Done: -537.947256224 Eh
Zero-point correction 0.194307 Eh
Thermal correction to Energy 0.205297 Eh
Thermal correction to Enthalpy 0.206241 Eh
Thermal correction to Gibbs Free Energy 0.156173 Eh
Sum of electronic and zero-point Energies -537.752949 Eh
Sum of electronic and thermal Energies -537.741959 Eh
Sum of electronic and thermal Enthalpies -537.741015 Eh
Sum of electronic and thermal Free Energies -537.791084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4302 -0.6681 0.5386 1.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5945 -65.8310 -72.0122 -5.4633 2.0918 0.1598

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