GENERAL INFO

Title: 000086527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -614.133185791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0555 2.2230 -1.8849 4.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5566 -77.9538 -87.6536 -0.7840 9.7778 -3.0565

JOB |

Energies

Energy Value Units
SCF Done: -614.133086336 Eh
Zero-point correction 0.207437 Eh
Thermal correction to Energy 0.219698 Eh
Thermal correction to Enthalpy 0.220642 Eh
Thermal correction to Gibbs Free Energy 0.168010 Eh
Sum of electronic and zero-point Energies -613.925649 Eh
Sum of electronic and thermal Energies -613.913389 Eh
Sum of electronic and thermal Enthalpies -613.912444 Eh
Sum of electronic and thermal Free Energies -613.965076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9693 1.7419 -2.4457 4.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7590 -80.8990 -85.5513 1.9568 9.6785 -4.0989

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