GENERAL INFO

Title: 000095641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60774
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: -537.969943034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9308 0.6354 0.0127 2.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7710 -63.6759 -72.5441 13.9487 -0.2886 -1.9612

JOB |

Energies

Energy Value Units
SCF Done: -537.969950346 Eh
Zero-point correction 0.194527 Eh
Thermal correction to Energy 0.206630 Eh
Thermal correction to Enthalpy 0.207574 Eh
Thermal correction to Gibbs Free Energy 0.155524 Eh
Sum of electronic and zero-point Energies -537.775423 Eh
Sum of electronic and thermal Energies -537.763321 Eh
Sum of electronic and thermal Enthalpies -537.762377 Eh
Sum of electronic and thermal Free Energies -537.814426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9496 -0.5361 0.0750 2.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4841 -64.4884 -72.7371 14.3465 -0.3245 1.3484

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