GENERAL INFO

Title: 000190361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116464
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: -652.159382460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8924 1.1406 2.1346 2.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9402 -82.0849 -85.5866 3.6843 7.2096 7.0204

JOB |

Energies

Energy Value Units
SCF Done: -652.159367213 Eh
Zero-point correction 0.212619 Eh
Thermal correction to Energy 0.225912 Eh
Thermal correction to Enthalpy 0.226856 Eh
Thermal correction to Gibbs Free Energy 0.172347 Eh
Sum of electronic and zero-point Energies -651.946749 Eh
Sum of electronic and thermal Energies -651.933455 Eh
Sum of electronic and thermal Enthalpies -651.932511 Eh
Sum of electronic and thermal Free Energies -651.987020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8609 2.2329 0.9633 2.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2885 -76.1660 -91.4222 7.2533 2.7511 -0.2512

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