GENERAL INFO

Title: 000154564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97587
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: -537.941860570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6999 -2.8786 0.7560 6.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8926 -64.3571 -74.3836 -6.2674 -0.2319 5.5751

JOB |

Energies

Energy Value Units
SCF Done: -537.941850414 Eh
Zero-point correction 0.193223 Eh
Thermal correction to Energy 0.204885 Eh
Thermal correction to Enthalpy 0.205830 Eh
Thermal correction to Gibbs Free Energy 0.156185 Eh
Sum of electronic and zero-point Energies -537.748628 Eh
Sum of electronic and thermal Energies -537.736965 Eh
Sum of electronic and thermal Enthalpies -537.736021 Eh
Sum of electronic and thermal Free Energies -537.785665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7058 2.7912 0.9994 6.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0074 -63.6243 -75.1315 -6.1759 -0.4032 -4.9943

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