GENERAL INFO

Title: 000206666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N
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: -791.464403872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5037 -0.4165 0.5638 0.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4864 -115.2022 -117.0152 4.7072 2.7348 -4.5840

JOB |

Energies

Energy Value Units
SCF Done: -791.464382426 Eh
Zero-point correction 0.369946 Eh
Thermal correction to Energy 0.387698 Eh
Thermal correction to Enthalpy 0.388642 Eh
Thermal correction to Gibbs Free Energy 0.321938 Eh
Sum of electronic and zero-point Energies -791.094436 Eh
Sum of electronic and thermal Energies -791.076684 Eh
Sum of electronic and thermal Enthalpies -791.075740 Eh
Sum of electronic and thermal Free Energies -791.142444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5384 -0.3780 0.5586 0.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9962 -115.9372 -116.9473 4.6674 2.4827 -4.6970

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