GENERAL INFO

Title: 000186201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 N 2
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: -877.689233712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2712 2.9759 0.0001 3.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6867 -105.3645 -133.6093 -9.0597 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -877.689233190 Eh
Zero-point correction 0.260052 Eh
Thermal correction to Energy 0.274860 Eh
Thermal correction to Enthalpy 0.275805 Eh
Thermal correction to Gibbs Free Energy 0.218082 Eh
Sum of electronic and zero-point Energies -877.429181 Eh
Sum of electronic and thermal Energies -877.414373 Eh
Sum of electronic and thermal Enthalpies -877.413429 Eh
Sum of electronic and thermal Free Energies -877.471152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2765 -2.9737 0.0001 3.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6691 -105.4434 -133.6093 -9.0491 -0.0003 -0.0001

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