GENERAL INFO

Title: 000207716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -849.170750293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5173 0.2135 -1.3255 3.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2454 -121.6549 -130.0651 -2.3500 3.3208 0.9818

JOB |

Energies

Energy Value Units
SCF Done: -849.170767991 Eh
Zero-point correction 0.431778 Eh
Thermal correction to Energy 0.451409 Eh
Thermal correction to Enthalpy 0.452353 Eh
Thermal correction to Gibbs Free Energy 0.383673 Eh
Sum of electronic and zero-point Energies -848.738990 Eh
Sum of electronic and thermal Energies -848.719359 Eh
Sum of electronic and thermal Enthalpies -848.718415 Eh
Sum of electronic and thermal Free Energies -848.787095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5074 -0.1757 1.3564 3.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6873 -121.5750 -130.1568 2.0808 -3.4337 0.6462

Report data Creative Commons License
This HTML file Creative Commons License