GENERAL INFO

Title: 000065956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 36 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: -853.897160441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3320 -0.0048 -0.0573 1.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0827 -132.3652 -130.2957 -0.0550 -0.2600 -0.0486

JOB |

Energies

Energy Value Units
SCF Done: -853.897361617 Eh
Zero-point correction 0.520336 Eh
Thermal correction to Energy 0.542417 Eh
Thermal correction to Enthalpy 0.543361 Eh
Thermal correction to Gibbs Free Energy 0.470709 Eh
Sum of electronic and zero-point Energies -853.377026 Eh
Sum of electronic and thermal Energies -853.354945 Eh
Sum of electronic and thermal Enthalpies -853.354001 Eh
Sum of electronic and thermal Free Energies -853.426653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3314 -0.0192 0.0721 1.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9408 -132.3632 -130.2858 0.0342 -0.2263 -0.0598

Report data Creative Commons License
This HTML file Creative Commons License