GENERAL INFO

Title: 000072075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -846.732759981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2087 -2.7017 -0.4947 2.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1343 -125.3871 -122.1379 -1.4799 0.4679 2.5411

JOB |

Energies

Energy Value Units
SCF Done: -846.732748756 Eh
Zero-point correction 0.386111 Eh
Thermal correction to Energy 0.405095 Eh
Thermal correction to Enthalpy 0.406039 Eh
Thermal correction to Gibbs Free Energy 0.337387 Eh
Sum of electronic and zero-point Energies -846.346638 Eh
Sum of electronic and thermal Energies -846.327654 Eh
Sum of electronic and thermal Enthalpies -846.326710 Eh
Sum of electronic and thermal Free Energies -846.395362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2565 -2.6861 0.5541 2.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0148 -125.7843 -122.2620 0.1962 -0.0823 -2.5556

Report data Creative Commons License
This HTML file Creative Commons License