GENERAL INFO

Title: 000238378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145572
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: -827.141325856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 -0.7165 1.8800 2.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6189 -108.1305 -122.1884 1.2813 0.3441 1.1617

JOB |

Energies

Energy Value Units
SCF Done: -827.141275911 Eh
Zero-point correction 0.329724 Eh
Thermal correction to Energy 0.347581 Eh
Thermal correction to Enthalpy 0.348526 Eh
Thermal correction to Gibbs Free Energy 0.279149 Eh
Sum of electronic and zero-point Energies -826.811552 Eh
Sum of electronic and thermal Energies -826.793695 Eh
Sum of electronic and thermal Enthalpies -826.792750 Eh
Sum of electronic and thermal Free Energies -826.862127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0281 0.7434 1.8696 2.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7103 -108.0622 -122.1496 0.3204 -0.2838 -1.3620

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