GENERAL INFO

Title: 000090419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -844.786796277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8359 -1.2481 0.2873 2.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.6798 -110.8707 -110.8347 -0.4079 1.1621 -13.1833

JOB |

Energies

Energy Value Units
SCF Done: -844.786777461 Eh
Zero-point correction 0.352750 Eh
Thermal correction to Energy 0.372249 Eh
Thermal correction to Enthalpy 0.373193 Eh
Thermal correction to Gibbs Free Energy 0.304722 Eh
Sum of electronic and zero-point Energies -844.434028 Eh
Sum of electronic and thermal Energies -844.414529 Eh
Sum of electronic and thermal Enthalpies -844.413584 Eh
Sum of electronic and thermal Free Energies -844.482055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2983 -0.9039 0.2640 1.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.0150 -97.7721 -124.1144 0.2443 -0.1022 0.2462

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