GENERAL INFO

Title: 000289684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2
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: -846.743379057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9812 -0.4112 -0.1625 8.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0699 -113.0332 -131.8871 -1.6310 -0.5702 6.7235

JOB |

Energies

Energy Value Units
SCF Done: -846.743365411 Eh
Zero-point correction 0.382826 Eh
Thermal correction to Energy 0.404028 Eh
Thermal correction to Enthalpy 0.404972 Eh
Thermal correction to Gibbs Free Energy 0.329843 Eh
Sum of electronic and zero-point Energies -846.360540 Eh
Sum of electronic and thermal Energies -846.339337 Eh
Sum of electronic and thermal Enthalpies -846.338393 Eh
Sum of electronic and thermal Free Energies -846.413523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9811 0.4368 0.0819 8.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6545 -112.1593 -132.7723 1.9034 0.4967 5.2623

Report data Creative Commons License
This HTML file Creative Commons License