GENERAL INFO

Title: 000210256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 3
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: -980.011185366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0674 -4.9674 0.9308 17.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
17.3679 -96.7424 -119.2736 32.6676 1.4747 8.8123

JOB |

Energies

Energy Value Units
SCF Done: -980.011049054 Eh
Zero-point correction 0.462360 Eh
Thermal correction to Energy 0.485611 Eh
Thermal correction to Enthalpy 0.486555 Eh
Thermal correction to Gibbs Free Energy 0.407662 Eh
Sum of electronic and zero-point Energies -979.548689 Eh
Sum of electronic and thermal Energies -979.525438 Eh
Sum of electronic and thermal Enthalpies -979.524494 Eh
Sum of electronic and thermal Free Energies -979.603387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3470 7.1784 -0.7005 15.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
17.6617 -106.4806 -118.8570 -13.3112 -1.1538 8.4632

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