GENERAL INFO

Title: 000009177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 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: -861.666241465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4260 -0.0003 2.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9889 -114.9582 -135.5258 -0.0001 -0.0002 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -861.666241466 Eh
Zero-point correction 0.271605 Eh
Thermal correction to Energy 0.286519 Eh
Thermal correction to Enthalpy 0.287463 Eh
Thermal correction to Gibbs Free Energy 0.229589 Eh
Sum of electronic and zero-point Energies -861.394636 Eh
Sum of electronic and thermal Energies -861.379722 Eh
Sum of electronic and thermal Enthalpies -861.378778 Eh
Sum of electronic and thermal Free Energies -861.436652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4260 0.0003 2.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9888 -115.0659 -135.5258 0.0000 0.0001 0.0033

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