GENERAL INFO

Title: 000053251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33474
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: -730.863519461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2568 0.4481 -0.5176 13.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
81.4896 -80.0331 -97.8258 -8.7781 14.0985 5.6874

JOB |

Energies

Energy Value Units
SCF Done: -730.863521943 Eh
Zero-point correction 0.347633 Eh
Thermal correction to Energy 0.365857 Eh
Thermal correction to Enthalpy 0.366801 Eh
Thermal correction to Gibbs Free Energy 0.297591 Eh
Sum of electronic and zero-point Energies -730.515889 Eh
Sum of electronic and thermal Energies -730.497665 Eh
Sum of electronic and thermal Enthalpies -730.496721 Eh
Sum of electronic and thermal Free Energies -730.565931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9358 0.5675 0.7283 14.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
86.3311 -80.2134 -97.5195 8.9508 13.8653 -5.9517

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