GENERAL INFO

Title: 000015732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11248
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: -1182.54769705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -3.3211 -0.0004 3.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6148 -151.7318 -171.1663 0.0091 0.0060 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1182.54769705 Eh
Zero-point correction 0.332849 Eh
Thermal correction to Energy 0.354517 Eh
Thermal correction to Enthalpy 0.355461 Eh
Thermal correction to Gibbs Free Energy 0.278969 Eh
Sum of electronic and zero-point Energies -1182.214848 Eh
Sum of electronic and thermal Energies -1182.193180 Eh
Sum of electronic and thermal Enthalpies -1182.192236 Eh
Sum of electronic and thermal Free Energies -1182.268728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.3211 0.0004 3.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6148 -152.0895 -171.1663 -0.0014 -0.0060 0.0027

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