GENERAL INFO

Title: 000244013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147262
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: -730.190787348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9803 4.5875 0.6433 5.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5843 -112.9900 -101.8007 1.9080 -2.4206 -2.3727

JOB |

Energies

Energy Value Units
SCF Done: -730.190793202 Eh
Zero-point correction 0.321686 Eh
Thermal correction to Energy 0.338185 Eh
Thermal correction to Enthalpy 0.339129 Eh
Thermal correction to Gibbs Free Energy 0.274516 Eh
Sum of electronic and zero-point Energies -729.869108 Eh
Sum of electronic and thermal Energies -729.852608 Eh
Sum of electronic and thermal Enthalpies -729.851664 Eh
Sum of electronic and thermal Free Energies -729.916277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0663 -4.5200 -0.8250 5.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9575 -113.6039 -102.0034 -1.7359 1.7807 -3.0688

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