GENERAL INFO

Title: 000267126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N
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: -790.305961806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6837 0.2245 -0.4574 2.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5922 -112.3849 -117.0922 3.2125 -7.0913 -2.6743

JOB |

Energies

Energy Value Units
SCF Done: -790.305955906 Eh
Zero-point correction 0.344236 Eh
Thermal correction to Energy 0.363143 Eh
Thermal correction to Enthalpy 0.364087 Eh
Thermal correction to Gibbs Free Energy 0.297010 Eh
Sum of electronic and zero-point Energies -789.961720 Eh
Sum of electronic and thermal Energies -789.942813 Eh
Sum of electronic and thermal Enthalpies -789.941869 Eh
Sum of electronic and thermal Free Energies -790.008945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6949 0.2327 -0.3784 2.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4020 -112.6218 -117.2163 3.0335 -6.7880 -2.9080

Report data Creative Commons License
This HTML file Creative Commons License