GENERAL INFO

Title: 000093967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -652.171464652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0116 1.2551 -1.3569 4.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0535 -73.4115 -91.5804 -11.6980 -4.9481 -2.9731

JOB |

Energies

Energy Value Units
SCF Done: -652.171452636 Eh
Zero-point correction 0.212742 Eh
Thermal correction to Energy 0.226009 Eh
Thermal correction to Enthalpy 0.226953 Eh
Thermal correction to Gibbs Free Energy 0.172827 Eh
Sum of electronic and zero-point Energies -651.958711 Eh
Sum of electronic and thermal Energies -651.945444 Eh
Sum of electronic and thermal Enthalpies -651.944500 Eh
Sum of electronic and thermal Free Energies -651.998625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0656 -1.2673 1.1725 4.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7304 -73.9340 -92.2268 11.6172 6.7373 -0.5131

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