GENERAL INFO

Title: 000241344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2
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: -878.785365215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2917 1.4231 -0.0002 1.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4521 -162.1690 -107.2076 10.1573 -0.0167 0.0110

JOB |

Energies

Energy Value Units
SCF Done: -878.785314680 Eh
Zero-point correction 0.275520 Eh
Thermal correction to Energy 0.291306 Eh
Thermal correction to Enthalpy 0.292251 Eh
Thermal correction to Gibbs Free Energy 0.231024 Eh
Sum of electronic and zero-point Energies -878.509795 Eh
Sum of electronic and thermal Energies -878.494008 Eh
Sum of electronic and thermal Enthalpies -878.493064 Eh
Sum of electronic and thermal Free Energies -878.554291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2048 1.4387 0.0004 1.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4204 -163.2790 -107.2081 -6.8963 -0.0171 -0.0203

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