GENERAL INFO

Title: 000238713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2
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: -730.239784364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3724 -0.1194 -0.1674 0.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3458 -106.0727 -106.2666 0.6096 0.1379 3.2822

JOB |

Energies

Energy Value Units
SCF Done: -730.239819639 Eh
Zero-point correction 0.319507 Eh
Thermal correction to Energy 0.338537 Eh
Thermal correction to Enthalpy 0.339481 Eh
Thermal correction to Gibbs Free Energy 0.273816 Eh
Sum of electronic and zero-point Energies -729.920312 Eh
Sum of electronic and thermal Energies -729.901282 Eh
Sum of electronic and thermal Enthalpies -729.900338 Eh
Sum of electronic and thermal Free Energies -729.966003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3717 -0.1662 0.1220 0.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3752 -104.0214 -108.3315 -0.3145 0.3706 -2.4708

Report data Creative Commons License
This HTML file Creative Commons License