GENERAL INFO

Title: 000248719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2
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: -879.979132206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.0141 -0.0021 3.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0453 -107.4462 -138.5698 0.0018 -0.1618 0.0228

JOB |

Energies

Energy Value Units
SCF Done: -879.979132147 Eh
Zero-point correction 0.298529 Eh
Thermal correction to Energy 0.316870 Eh
Thermal correction to Enthalpy 0.317814 Eh
Thermal correction to Gibbs Free Energy 0.248849 Eh
Sum of electronic and zero-point Energies -879.680603 Eh
Sum of electronic and thermal Energies -879.662262 Eh
Sum of electronic and thermal Enthalpies -879.661318 Eh
Sum of electronic and thermal Free Energies -879.730283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0141 0.0001 3.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0447 -107.5847 -138.5704 0.0000 0.0087 0.0011

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