GENERAL INFO

Title: 000083656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55408
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: -926.493682217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0785 -0.0980 -1.8054 1.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2701 -136.7038 -137.7189 -5.1984 2.2663 -0.9171

JOB |

Energies

Energy Value Units
SCF Done: -926.493718377 Eh
Zero-point correction 0.460385 Eh
Thermal correction to Energy 0.486042 Eh
Thermal correction to Enthalpy 0.486986 Eh
Thermal correction to Gibbs Free Energy 0.404298 Eh
Sum of electronic and zero-point Energies -926.033334 Eh
Sum of electronic and thermal Energies -926.007676 Eh
Sum of electronic and thermal Enthalpies -926.006732 Eh
Sum of electronic and thermal Free Energies -926.089420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1222 1.7833 -0.2810 1.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4019 -138.1158 -137.4955 2.8459 -0.0104 -0.3121

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