GENERAL INFO

Title: 000223882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H40N2
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: -818.230965302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0180 -1.4881 1.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2144 -132.2721 -130.6286 -3.5424 0.0420 0.0157

JOB |

Energies

Energy Value Units
SCF Done: -818.230941236 Eh
Zero-point correction 0.549324 Eh
Thermal correction to Energy 0.576589 Eh
Thermal correction to Enthalpy 0.577533 Eh
Thermal correction to Gibbs Free Energy 0.491875 Eh
Sum of electronic and zero-point Energies -817.681617 Eh
Sum of electronic and thermal Energies -817.654352 Eh
Sum of electronic and thermal Enthalpies -817.653408 Eh
Sum of electronic and thermal Free Energies -817.739066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0023 -1.4883 1.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0924 -132.3946 -130.6170 -3.5396 -0.0051 -0.0033

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