GENERAL INFO

Title: 000159786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -926.493737504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0258 0.0360 2.1989 2.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5809 -135.6835 -136.0554 -8.2027 -0.6430 -0.9934

JOB |

Energies

Energy Value Units
SCF Done: -926.493689641 Eh
Zero-point correction 0.458811 Eh
Thermal correction to Energy 0.484664 Eh
Thermal correction to Enthalpy 0.485609 Eh
Thermal correction to Gibbs Free Energy 0.402279 Eh
Sum of electronic and zero-point Energies -926.034879 Eh
Sum of electronic and thermal Energies -926.009025 Eh
Sum of electronic and thermal Enthalpies -926.008081 Eh
Sum of electronic and thermal Free Energies -926.091410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0289 0.4835 2.1444 2.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3248 -138.3902 -135.7851 -2.3984 -0.0923 -0.8312

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