GENERAL INFO

Title: Na3-3TMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197632
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C27H54N3Na3
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1712.36452420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0103 0.0131 0.0000 0.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2649 -219.2101 -215.4195 -0.0150 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1712.36452420 Eh
Zero-point correction 0.782050 Eh
Thermal correction to Energy 0.823019 Eh
Thermal correction to Enthalpy 0.823963 Eh
Thermal correction to Gibbs Free Energy 0.711150 Eh
Sum of electronic and zero-point Energies -1711.582474 Eh
Sum of electronic and thermal Energies -1711.541505 Eh
Sum of electronic and thermal Enthalpies -1711.540561 Eh
Sum of electronic and thermal Free Energies -1711.653374 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0103 0.0131 0.0000 0.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2649 -219.2102 -215.4195 -0.0150 -0.0000 0.0000

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