GENERAL INFO

Title: 000292257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H24N2
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: -1189.23052464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 0.6165 0.0031 0.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6869 -167.7516 -155.2433 -0.0513 3.6878 -0.0827

JOB |

Energies

Energy Value Units
SCF Done: -1189.23049918 Eh
Zero-point correction 0.435867 Eh
Thermal correction to Energy 0.461029 Eh
Thermal correction to Enthalpy 0.461973 Eh
Thermal correction to Gibbs Free Energy 0.377489 Eh
Sum of electronic and zero-point Energies -1188.794632 Eh
Sum of electronic and thermal Energies -1188.769470 Eh
Sum of electronic and thermal Enthalpies -1188.768526 Eh
Sum of electronic and thermal Free Energies -1188.853010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -0.0005 0.6169 0.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3448 -155.5872 -167.6510 -4.0048 0.0066 0.0057

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