GENERAL INFO

Title: 000205502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124718
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: -730.199189539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1182 1.3756 -0.0373 3.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3194 -99.1372 -110.7545 -5.0036 0.9462 0.3686

JOB |

Energies

Energy Value Units
SCF Done: -730.199175099 Eh
Zero-point correction 0.325182 Eh
Thermal correction to Energy 0.340626 Eh
Thermal correction to Enthalpy 0.341571 Eh
Thermal correction to Gibbs Free Energy 0.281052 Eh
Sum of electronic and zero-point Energies -729.873993 Eh
Sum of electronic and thermal Energies -729.858549 Eh
Sum of electronic and thermal Enthalpies -729.857605 Eh
Sum of electronic and thermal Free Energies -729.918123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1307 1.3472 0.0071 3.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7569 -99.0924 -110.7263 -5.2032 0.8051 0.5624

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