GENERAL INFO

Title: 000295667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186885
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: -730.185155435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8814 -1.3376 0.1070 1.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7023 -97.6732 -110.5604 -10.9939 2.0992 -2.0580

JOB |

Energies

Energy Value Units
SCF Done: -730.185160353 Eh
Zero-point correction 0.323068 Eh
Thermal correction to Energy 0.339547 Eh
Thermal correction to Enthalpy 0.340491 Eh
Thermal correction to Gibbs Free Energy 0.277694 Eh
Sum of electronic and zero-point Energies -729.862093 Eh
Sum of electronic and thermal Energies -729.845613 Eh
Sum of electronic and thermal Enthalpies -729.844669 Eh
Sum of electronic and thermal Free Energies -729.907466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9210 -1.3141 -0.0378 1.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8061 -98.1656 -110.7224 11.2184 1.6676 1.3758

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