GENERAL INFO

Title: 000117123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 24 N 2 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: -1414.73624751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5686 -2.9527 6.4614 7.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7477 -162.7919 -210.0020 -9.2564 3.4599 0.7772

JOB |

Energies

Energy Value Units
SCF Done: -1414.73628815 Eh
Zero-point correction 0.449598 Eh
Thermal correction to Energy 0.477809 Eh
Thermal correction to Enthalpy 0.478754 Eh
Thermal correction to Gibbs Free Energy 0.390690 Eh
Sum of electronic and zero-point Energies -1414.286690 Eh
Sum of electronic and thermal Energies -1414.258479 Eh
Sum of electronic and thermal Enthalpies -1414.257534 Eh
Sum of electronic and thermal Free Energies -1414.345598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7573 -3.0653 -6.3304 7.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9261 -161.6374 -210.0642 11.4294 3.2585 -3.4159

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