GENERAL INFO

Title: Na2-2-anisole-2TMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197565
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C32H52N2O2Na2
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: -1834.93636747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -0.5090 -0.2755 0.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3977 -230.2032 -238.1396 -23.3746 -0.2186 -1.7613

JOB |

Energies

Energy Value Units
SCF Done: -1834.93636747 Eh
Zero-point correction 0.795947 Eh
Thermal correction to Energy 0.838708 Eh
Thermal correction to Enthalpy 0.839652 Eh
Thermal correction to Gibbs Free Energy 0.721485 Eh
Sum of electronic and zero-point Energies -1834.140421 Eh
Sum of electronic and thermal Energies -1834.097659 Eh
Sum of electronic and thermal Enthalpies -1834.096715 Eh
Sum of electronic and thermal Free Energies -1834.214882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -0.5090 -0.2755 0.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3976 -230.2031 -238.1396 -23.3746 -0.2186 -1.7613

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