GENERAL INFO

Title: 000002683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 38 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -876.331899237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-35.9353 -0.3182 -0.0913 35.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
178.0726 -131.5396 -125.9839 12.4130 5.7451 -5.3351

JOB |

Energies

Energy Value Units
SCF Done: -876.331784251 Eh
Zero-point correction 0.545956 Eh
Thermal correction to Energy 0.572264 Eh
Thermal correction to Enthalpy 0.573208 Eh
Thermal correction to Gibbs Free Energy 0.482544 Eh
Sum of electronic and zero-point Energies -875.785828 Eh
Sum of electronic and thermal Energies -875.759520 Eh
Sum of electronic and thermal Enthalpies -875.758576 Eh
Sum of electronic and thermal Free Energies -875.849241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.6672 0.5390 -0.0959 37.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
204.5363 -133.5916 -123.8206 -15.3362 -1.6854 -3.4413

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