GENERAL INFO

Title: 000256319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N
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: -789.064663196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1768 0.1199 -0.5318 5.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0407 -112.5444 -118.7683 1.6925 -2.9883 10.1345

JOB |

Energies

Energy Value Units
SCF Done: -789.064677586 Eh
Zero-point correction 0.322049 Eh
Thermal correction to Energy 0.340039 Eh
Thermal correction to Enthalpy 0.340984 Eh
Thermal correction to Gibbs Free Energy 0.275611 Eh
Sum of electronic and zero-point Energies -788.742628 Eh
Sum of electronic and thermal Energies -788.724638 Eh
Sum of electronic and thermal Enthalpies -788.723694 Eh
Sum of electronic and thermal Free Energies -788.789066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1857 -0.1727 -0.4229 5.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1563 -105.0819 -126.2675 -0.5714 -3.1159 -0.8198

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