GENERAL INFO

Title: 000009160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -823.622483023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7621 -1.7429 0.0000 1.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5778 -98.7369 -131.3661 1.6099 -0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -823.622501272 Eh
Zero-point correction 0.266670 Eh
Thermal correction to Energy 0.281017 Eh
Thermal correction to Enthalpy 0.281961 Eh
Thermal correction to Gibbs Free Energy 0.225752 Eh
Sum of electronic and zero-point Energies -823.355831 Eh
Sum of electronic and thermal Energies -823.341484 Eh
Sum of electronic and thermal Enthalpies -823.340540 Eh
Sum of electronic and thermal Free Energies -823.396749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7746 1.7373 0.0000 1.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5624 -98.7748 -131.3664 -1.6459 0.0005 0.0002

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