GENERAL INFO

Title: 000015634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1
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: -791.466590110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 -0.9154 0.0711 0.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1719 -113.6467 -113.1894 3.1181 7.1879 5.4309

JOB |

Energies

Energy Value Units
SCF Done: -791.466621333 Eh
Zero-point correction 0.369528 Eh
Thermal correction to Energy 0.388114 Eh
Thermal correction to Enthalpy 0.389058 Eh
Thermal correction to Gibbs Free Energy 0.320964 Eh
Sum of electronic and zero-point Energies -791.097094 Eh
Sum of electronic and thermal Energies -791.078507 Eh
Sum of electronic and thermal Enthalpies -791.077563 Eh
Sum of electronic and thermal Free Energies -791.145657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1012 -0.9110 0.0674 0.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4143 -114.6179 -113.1178 3.5973 7.7971 4.5744

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