GENERAL INFO

Title: 000297166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32N2
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: -889.509850760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 0.1359 -0.1271 0.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3435 -136.3015 -136.1955 -0.8652 -0.7834 1.0497

JOB |

Energies

Energy Value Units
SCF Done: -889.509758462 Eh
Zero-point correction 0.471356 Eh
Thermal correction to Energy 0.496699 Eh
Thermal correction to Enthalpy 0.497644 Eh
Thermal correction to Gibbs Free Energy 0.413985 Eh
Sum of electronic and zero-point Energies -889.038402 Eh
Sum of electronic and thermal Energies -889.013059 Eh
Sum of electronic and thermal Enthalpies -889.012115 Eh
Sum of electronic and thermal Free Energies -889.095773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 0.0062 0.1858 0.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3705 -135.1715 -137.2875 1.3992 -0.0359 -0.0578

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