GENERAL INFO

Title: 000238379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N
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: -827.135952639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1912 2.0737 1.6385 2.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9726 -122.8417 -119.4347 -0.0500 0.2023 -2.8514

JOB |

Energies

Energy Value Units
SCF Done: -827.135913916 Eh
Zero-point correction 0.329905 Eh
Thermal correction to Energy 0.347698 Eh
Thermal correction to Enthalpy 0.348642 Eh
Thermal correction to Gibbs Free Energy 0.279968 Eh
Sum of electronic and zero-point Energies -826.806009 Eh
Sum of electronic and thermal Energies -826.788216 Eh
Sum of electronic and thermal Enthalpies -826.787272 Eh
Sum of electronic and thermal Free Energies -826.855946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0784 -2.0516 -1.6756 2.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9660 -122.7937 -119.5370 0.0458 -0.3769 -2.9101

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