GENERAL INFO

Title: 000158184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97187
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: -730.084515179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4444 0.6302 0.5644 0.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0721 -95.6239 -112.2802 -2.1597 1.8722 0.5821

JOB |

Energies

Energy Value Units
SCF Done: -730.084509600 Eh
Zero-point correction 0.324126 Eh
Thermal correction to Energy 0.339022 Eh
Thermal correction to Enthalpy 0.339966 Eh
Thermal correction to Gibbs Free Energy 0.281926 Eh
Sum of electronic and zero-point Energies -729.760384 Eh
Sum of electronic and thermal Energies -729.745488 Eh
Sum of electronic and thermal Enthalpies -729.744544 Eh
Sum of electronic and thermal Free Energies -729.802584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4509 0.6359 0.5526 0.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0091 -95.6834 -112.3046 -2.2402 1.8974 0.2667

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