GENERAL INFO

Title: 000025389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -869.960779736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2273 0.5273 -0.5031 1.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9907 -128.8934 -129.3412 2.6409 0.5146 -1.0515

JOB |

Energies

Energy Value Units
SCF Done: -869.960817559 Eh
Zero-point correction 0.424813 Eh
Thermal correction to Energy 0.445658 Eh
Thermal correction to Enthalpy 0.446602 Eh
Thermal correction to Gibbs Free Energy 0.374011 Eh
Sum of electronic and zero-point Energies -869.536004 Eh
Sum of electronic and thermal Energies -869.515160 Eh
Sum of electronic and thermal Enthalpies -869.514216 Eh
Sum of electronic and thermal Free Energies -869.586806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1696 -0.6560 0.4898 1.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9501 -129.2919 -129.4622 -2.3769 -0.4097 -1.0228

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