GENERAL INFO

Title: 000107441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -880.716191924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -6.4872 0.7446 6.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2428 -98.5095 -124.3129 -0.0058 -0.0867 -2.9922

JOB |

Energies

Energy Value Units
SCF Done: -880.716190435 Eh
Zero-point correction 0.260404 Eh
Thermal correction to Energy 0.278350 Eh
Thermal correction to Enthalpy 0.279294 Eh
Thermal correction to Gibbs Free Energy 0.212049 Eh
Sum of electronic and zero-point Energies -880.455786 Eh
Sum of electronic and thermal Energies -880.437840 Eh
Sum of electronic and thermal Enthalpies -880.436896 Eh
Sum of electronic and thermal Free Energies -880.504141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -6.5299 -0.0093 6.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2399 -98.6501 -124.6557 0.0001 -0.0858 -0.0258

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