GENERAL INFO

Title: 000040441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1
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: -833.107205269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2195 0.3390 0.6623 0.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5815 -132.1702 -125.5087 -2.8084 -2.3058 -5.2811

JOB |

Energies

Energy Value Units
SCF Done: -833.106834328 Eh
Zero-point correction 0.444670 Eh
Thermal correction to Energy 0.462865 Eh
Thermal correction to Enthalpy 0.463809 Eh
Thermal correction to Gibbs Free Energy 0.399138 Eh
Sum of electronic and zero-point Energies -832.662165 Eh
Sum of electronic and thermal Energies -832.643970 Eh
Sum of electronic and thermal Enthalpies -832.643026 Eh
Sum of electronic and thermal Free Energies -832.707697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2736 0.2672 0.6756 0.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8209 -130.4577 -125.9235 -3.9742 -3.3648 -4.9370

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