GENERAL INFO

Title: 000201861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -730.223603814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2088 -0.2564 0.2546 5.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5920 -96.3696 -111.8312 1.2661 -0.2239 -0.5158

JOB |

Energies

Energy Value Units
SCF Done: -730.223553576 Eh
Zero-point correction 0.323545 Eh
Thermal correction to Energy 0.340477 Eh
Thermal correction to Enthalpy 0.341421 Eh
Thermal correction to Gibbs Free Energy 0.277116 Eh
Sum of electronic and zero-point Energies -729.900008 Eh
Sum of electronic and thermal Energies -729.883077 Eh
Sum of electronic and thermal Enthalpies -729.882133 Eh
Sum of electronic and thermal Free Energies -729.946438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1560 -0.8177 -0.0785 5.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3990 -96.2572 -111.8312 -0.0300 0.0608 0.5587

Report data Creative Commons License
This HTML file Creative Commons License