GENERAL INFO

Title: 000078186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 15 N 1 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: -1164.42056171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0268 2.6136 2.8702 3.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2784 -157.7296 -159.6034 -1.9988 3.2812 5.7655

JOB |

Energies

Energy Value Units
SCF Done: -1164.42052637 Eh
Zero-point correction 0.316824 Eh
Thermal correction to Energy 0.336972 Eh
Thermal correction to Enthalpy 0.337916 Eh
Thermal correction to Gibbs Free Energy 0.266014 Eh
Sum of electronic and zero-point Energies -1164.103702 Eh
Sum of electronic and thermal Energies -1164.083554 Eh
Sum of electronic and thermal Enthalpies -1164.082610 Eh
Sum of electronic and thermal Free Energies -1164.154513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 -3.8810 -0.0696 3.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0067 -152.7613 -164.6203 -0.6944 -0.9419 -0.9822

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