GENERAL INFO

Title: 000034749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -730.872192536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3681 0.0000 0.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
68.1396 -78.6856 -101.1743 -0.0004 7.9467 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -730.872194935 Eh
Zero-point correction 0.348073 Eh
Thermal correction to Energy 0.366027 Eh
Thermal correction to Enthalpy 0.366971 Eh
Thermal correction to Gibbs Free Energy 0.300120 Eh
Sum of electronic and zero-point Energies -730.524122 Eh
Sum of electronic and thermal Energies -730.506168 Eh
Sum of electronic and thermal Enthalpies -730.505224 Eh
Sum of electronic and thermal Free Energies -730.572075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4672 0.0000 0.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
68.0287 -78.6769 -101.0632 0.0001 9.0530 -0.0001

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