GENERAL INFO

Title: 000186220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 15 N 1
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: -1091.22740253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8062 1.6099 0.2841 2.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0573 -137.5525 -168.7366 4.0826 -0.9181 1.1500

JOB |

Energies

Energy Value Units
SCF Done: -1091.22740657 Eh
Zero-point correction 0.330313 Eh
Thermal correction to Energy 0.348661 Eh
Thermal correction to Enthalpy 0.349606 Eh
Thermal correction to Gibbs Free Energy 0.284794 Eh
Sum of electronic and zero-point Energies -1090.897094 Eh
Sum of electronic and thermal Energies -1090.878745 Eh
Sum of electronic and thermal Enthalpies -1090.877801 Eh
Sum of electronic and thermal Free Energies -1090.942613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7922 1.6280 0.2698 2.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9351 -137.6446 -168.7537 4.0204 -0.8320 0.9892

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