GENERAL INFO

Title: 000229112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26N2
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: -1190.46795350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2796 2.6221 -0.3428 2.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3729 -166.4930 -165.0440 2.2714 -0.6630 -1.9763

JOB |

Energies

Energy Value Units
SCF Done: -1190.46789139 Eh
Zero-point correction 0.456699 Eh
Thermal correction to Energy 0.483884 Eh
Thermal correction to Enthalpy 0.484829 Eh
Thermal correction to Gibbs Free Energy 0.392770 Eh
Sum of electronic and zero-point Energies -1190.011192 Eh
Sum of electronic and thermal Energies -1189.984007 Eh
Sum of electronic and thermal Enthalpies -1189.983063 Eh
Sum of electronic and thermal Free Energies -1190.075121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 2.6558 -0.1440 2.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8858 -166.0937 -165.8191 -1.9826 -0.3870 1.9999

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