GENERAL INFO

Title: Na-TMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197630
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C9H18NNa
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: -570.732786327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9594 6.0465 0.0000 6.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1657 -50.6251 -74.6764 -9.9379 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.732786327 Eh
Zero-point correction 0.260149 Eh
Thermal correction to Energy 0.272565 Eh
Thermal correction to Enthalpy 0.273510 Eh
Thermal correction to Gibbs Free Energy 0.222980 Eh
Sum of electronic and zero-point Energies -570.472638 Eh
Sum of electronic and thermal Energies -570.460221 Eh
Sum of electronic and thermal Enthalpies -570.459277 Eh
Sum of electronic and thermal Free Energies -570.509806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9594 6.0465 0.0000 6.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1657 -50.6251 -74.6764 -9.9379 -0.0000 -0.0000

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