GENERAL INFO

Title: 000226683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2
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: -731.393790775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2960 -1.4675 0.5855 3.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1064 -99.6352 -113.5866 -0.5711 0.7340 0.6989

JOB |

Energies

Energy Value Units
SCF Done: -731.393737707 Eh
Zero-point correction 0.347684 Eh
Thermal correction to Energy 0.363873 Eh
Thermal correction to Enthalpy 0.364817 Eh
Thermal correction to Gibbs Free Energy 0.301336 Eh
Sum of electronic and zero-point Energies -731.046054 Eh
Sum of electronic and thermal Energies -731.029865 Eh
Sum of electronic and thermal Enthalpies -731.028920 Eh
Sum of electronic and thermal Free Energies -731.092401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2302 -1.6523 0.4416 3.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5102 -99.8691 -113.4606 -1.3350 0.9459 1.3441

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