GENERAL INFO

Title: 000076157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47477
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: -538.029371341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3759 3.7616 0.2474 3.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8453 -74.3265 -73.7456 1.2575 0.4527 -0.3855

JOB |

Energies

Energy Value Units
SCF Done: -538.029372294 Eh
Zero-point correction 0.195124 Eh
Thermal correction to Energy 0.206482 Eh
Thermal correction to Enthalpy 0.207426 Eh
Thermal correction to Gibbs Free Energy 0.157317 Eh
Sum of electronic and zero-point Energies -537.834248 Eh
Sum of electronic and thermal Energies -537.822891 Eh
Sum of electronic and thermal Enthalpies -537.821946 Eh
Sum of electronic and thermal Free Energies -537.872055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5014 -3.7550 0.0028 3.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0755 -74.0366 -73.7089 2.1572 0.0336 -0.0048

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