GENERAL INFO

Title: 000156670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95441
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: -730.182392451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7788 -0.8997 1.2706 1.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2225 -97.6201 -108.8630 0.3933 3.7247 -5.2039

JOB |

Energies

Energy Value Units
SCF Done: -730.182385868 Eh
Zero-point correction 0.322596 Eh
Thermal correction to Energy 0.339217 Eh
Thermal correction to Enthalpy 0.340162 Eh
Thermal correction to Gibbs Free Energy 0.278515 Eh
Sum of electronic and zero-point Energies -729.859790 Eh
Sum of electronic and thermal Energies -729.843168 Eh
Sum of electronic and thermal Enthalpies -729.842224 Eh
Sum of electronic and thermal Free Energies -729.903871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7981 -0.8003 1.3243 1.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4002 -98.3803 -108.1919 0.5757 3.5764 -5.9196

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