GENERAL INFO

Title: 000208227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 28 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: -1341.92553284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9960 -2.0532 -0.1553 4.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8314 -175.5474 -182.5246 -16.0418 -13.0353 2.2111

JOB |

Energies

Energy Value Units
SCF Done: -1341.92542420 Eh
Zero-point correction 0.490761 Eh
Thermal correction to Energy 0.518593 Eh
Thermal correction to Enthalpy 0.519537 Eh
Thermal correction to Gibbs Free Energy 0.426552 Eh
Sum of electronic and zero-point Energies -1341.434663 Eh
Sum of electronic and thermal Energies -1341.406832 Eh
Sum of electronic and thermal Enthalpies -1341.405887 Eh
Sum of electronic and thermal Free Energies -1341.498872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0653 -1.8541 -0.4903 4.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6801 -177.5649 -181.2559 -14.2938 -15.3207 2.7440

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