GENERAL INFO

Title: 000067117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41493
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: -538.030286285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3462 1.7851 0.0721 1.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4575 -72.1865 -73.2378 -2.5714 0.1734 -0.0989

JOB |

Energies

Energy Value Units
SCF Done: -538.030290102 Eh
Zero-point correction 0.194649 Eh
Thermal correction to Energy 0.206111 Eh
Thermal correction to Enthalpy 0.207055 Eh
Thermal correction to Gibbs Free Energy 0.156185 Eh
Sum of electronic and zero-point Energies -537.835641 Eh
Sum of electronic and thermal Energies -537.824180 Eh
Sum of electronic and thermal Enthalpies -537.823235 Eh
Sum of electronic and thermal Free Energies -537.874105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3025 1.7932 0.0702 1.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2781 -72.3076 -73.2370 -1.8924 0.2009 -0.0916

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