GENERAL INFO

Title: 000184463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 O 3
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: -879.581116758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7463 -4.3644 0.0008 6.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3510 -101.9140 -118.7609 -13.7698 0.0027 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -879.581117030 Eh
Zero-point correction 0.240912 Eh
Thermal correction to Energy 0.256961 Eh
Thermal correction to Enthalpy 0.257905 Eh
Thermal correction to Gibbs Free Energy 0.197624 Eh
Sum of electronic and zero-point Energies -879.340205 Eh
Sum of electronic and thermal Energies -879.324156 Eh
Sum of electronic and thermal Enthalpies -879.323212 Eh
Sum of electronic and thermal Free Energies -879.383493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7425 4.3685 0.0008 6.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7434 -101.8804 -118.7609 -13.4916 -0.0037 -0.0001

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