GENERAL INFO

Title: 000010232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -918.117451552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1037 -3.3902 -0.3864 3.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9480 -118.7651 -137.0668 -0.6309 -0.8299 8.2348

JOB |

Energies

Energy Value Units
SCF Done: -918.117444786 Eh
Zero-point correction 0.308373 Eh
Thermal correction to Energy 0.326328 Eh
Thermal correction to Enthalpy 0.327272 Eh
Thermal correction to Gibbs Free Energy 0.260076 Eh
Sum of electronic and zero-point Energies -917.809072 Eh
Sum of electronic and thermal Energies -917.791117 Eh
Sum of electronic and thermal Enthalpies -917.790173 Eh
Sum of electronic and thermal Free Energies -917.857369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0191 -3.4094 0.1818 3.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9940 -116.6809 -139.2581 -0.8831 -0.7019 4.8335

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