GENERAL INFO

Title: 000217778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N
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: -752.215891975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5831 -0.5028 0.3076 1.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1080 -108.4975 -109.6805 -2.1836 0.5959 1.9951

JOB |

Energies

Energy Value Units
SCF Done: -752.215911194 Eh
Zero-point correction 0.341582 Eh
Thermal correction to Energy 0.358653 Eh
Thermal correction to Enthalpy 0.359598 Eh
Thermal correction to Gibbs Free Energy 0.295639 Eh
Sum of electronic and zero-point Energies -751.874329 Eh
Sum of electronic and thermal Energies -751.857258 Eh
Sum of electronic and thermal Enthalpies -751.856314 Eh
Sum of electronic and thermal Free Energies -751.920272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6334 -0.2598 0.3435 1.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0280 -108.6957 -110.0064 -1.2163 0.4340 1.9908

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