GENERAL INFO

Title: 000107622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 N 2 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: -1182.53334413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0003 0.0017 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2926 -147.8979 -171.1749 6.3515 0.0020 0.0254

JOB |

Energies

Energy Value Units
SCF Done: -1182.53334320 Eh
Zero-point correction 0.331458 Eh
Thermal correction to Energy 0.353280 Eh
Thermal correction to Enthalpy 0.354224 Eh
Thermal correction to Gibbs Free Energy 0.276883 Eh
Sum of electronic and zero-point Energies -1182.201886 Eh
Sum of electronic and thermal Energies -1182.180063 Eh
Sum of electronic and thermal Enthalpies -1182.179119 Eh
Sum of electronic and thermal Free Energies -1182.256460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0003 -0.0017 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2731 -147.9176 -171.1750 -6.3036 0.0009 0.0005

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