GENERAL INFO

Title: 000059628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -732.948999624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2966 -1.9914 0.8650 10.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4409 -92.0607 -97.7238 -4.6886 -1.6963 0.5813

JOB |

Energies

Energy Value Units
SCF Done: -732.948990641 Eh
Zero-point correction 0.384614 Eh
Thermal correction to Energy 0.401025 Eh
Thermal correction to Enthalpy 0.401969 Eh
Thermal correction to Gibbs Free Energy 0.340731 Eh
Sum of electronic and zero-point Energies -732.564377 Eh
Sum of electronic and thermal Energies -732.547966 Eh
Sum of electronic and thermal Enthalpies -732.547021 Eh
Sum of electronic and thermal Free Energies -732.608260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4505 -1.5796 -1.5084 9.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8248 -92.2759 -97.5938 4.6125 0.0598 1.1920

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