GENERAL INFO

Title: Na2-2TMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197631
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C18H36N2Na2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -1141.54905429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0202 0.0008 0.1545 0.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3735 -145.3441 -134.8189 0.0102 0.4499 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1141.54905429 Eh
Zero-point correction 0.522309 Eh
Thermal correction to Energy 0.548585 Eh
Thermal correction to Enthalpy 0.549529 Eh
Thermal correction to Gibbs Free Energy 0.467997 Eh
Sum of electronic and zero-point Energies -1141.026745 Eh
Sum of electronic and thermal Energies -1141.000469 Eh
Sum of electronic and thermal Enthalpies -1140.999525 Eh
Sum of electronic and thermal Free Energies -1141.081057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0202 0.0008 0.1545 0.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3735 -145.3441 -134.8189 0.0102 0.4499 0.0040

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