GENERAL INFO

Title: 000257254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N
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: -824.786408839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6837 -0.9725 0.2655 1.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4941 -106.6097 -128.5041 0.1358 -2.4136 -2.7137

JOB |

Energies

Energy Value Units
SCF Done: -824.786404674 Eh
Zero-point correction 0.287303 Eh
Thermal correction to Energy 0.302909 Eh
Thermal correction to Enthalpy 0.303854 Eh
Thermal correction to Gibbs Free Energy 0.243533 Eh
Sum of electronic and zero-point Energies -824.499101 Eh
Sum of electronic and thermal Energies -824.483495 Eh
Sum of electronic and thermal Enthalpies -824.482551 Eh
Sum of electronic and thermal Free Energies -824.542872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6888 -0.9713 -0.2568 1.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4838 -106.5484 -128.5692 -0.1530 -2.3516 2.4966

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