GENERAL INFO

Title: 000169595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102762
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: -537.964859267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4837 3.5274 -0.0061 3.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0424 -70.7783 -74.1808 2.0984 -0.0224 0.0294

JOB |

Energies

Energy Value Units
SCF Done: -537.964859771 Eh
Zero-point correction 0.193148 Eh
Thermal correction to Energy 0.205561 Eh
Thermal correction to Enthalpy 0.206506 Eh
Thermal correction to Gibbs Free Energy 0.153059 Eh
Sum of electronic and zero-point Energies -537.771712 Eh
Sum of electronic and thermal Energies -537.759298 Eh
Sum of electronic and thermal Enthalpies -537.758354 Eh
Sum of electronic and thermal Free Energies -537.811801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4932 -3.5233 0.0113 3.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5199 -70.9267 -74.1809 -2.7030 0.0012 0.0297

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