GENERAL INFO

Title: 000252230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2
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: -729.021859823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3340 -3.2640 -0.7962 3.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1129 -95.9570 -108.7488 -4.4758 -0.8614 -0.7142

JOB |

Energies

Energy Value Units
SCF Done: -729.021856575 Eh
Zero-point correction 0.297646 Eh
Thermal correction to Energy 0.315085 Eh
Thermal correction to Enthalpy 0.316030 Eh
Thermal correction to Gibbs Free Energy 0.251104 Eh
Sum of electronic and zero-point Energies -728.724210 Eh
Sum of electronic and thermal Energies -728.706771 Eh
Sum of electronic and thermal Enthalpies -728.705827 Eh
Sum of electronic and thermal Free Energies -728.770752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4463 3.1617 0.9904 3.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7608 -96.5284 -108.9262 4.5230 1.0378 -0.2433

Report data Creative Commons License
This HTML file Creative Commons License