GENERAL INFO

Title: 000118976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89334
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: -538.040680335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0683 3.6795 0.1365 4.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3905 -70.4111 -73.2662 7.2695 0.0424 -0.7556

JOB |

Energies

Energy Value Units
SCF Done: -538.040696045 Eh
Zero-point correction 0.193522 Eh
Thermal correction to Energy 0.205521 Eh
Thermal correction to Enthalpy 0.206466 Eh
Thermal correction to Gibbs Free Energy 0.156000 Eh
Sum of electronic and zero-point Energies -537.847174 Eh
Sum of electronic and thermal Energies -537.835175 Eh
Sum of electronic and thermal Enthalpies -537.834230 Eh
Sum of electronic and thermal Free Energies -537.884696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1302 3.6297 0.0082 4.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6607 -70.2692 -73.2562 -7.3642 0.0012 -0.0142

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