GENERAL INFO

Title: 000210233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 36 N 2
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: -853.895910730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2140 -0.3785 0.0242 0.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8736 -130.6666 -134.0013 0.8216 2.1913 0.2342

JOB |

Energies

Energy Value Units
SCF Done: -853.895765526 Eh
Zero-point correction 0.523124 Eh
Thermal correction to Energy 0.544778 Eh
Thermal correction to Enthalpy 0.545722 Eh
Thermal correction to Gibbs Free Energy 0.470010 Eh
Sum of electronic and zero-point Energies -853.372641 Eh
Sum of electronic and thermal Energies -853.350987 Eh
Sum of electronic and thermal Enthalpies -853.350043 Eh
Sum of electronic and thermal Free Energies -853.425755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1872 -0.3923 -0.0187 0.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5072 -130.7732 -134.2508 -0.7832 1.9181 0.0143

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