GENERAL INFO

Title: Na2-I2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197678
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C26H53F5N2O4Si4Na2
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: -3414.59398721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9118 -1.4231 -2.1881 8.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.0256 -279.1905 -295.2234 20.5210 -7.6065 -2.1706

JOB |

Energies

Energy Value Units
SCF Done: -3414.59398721 Eh
Zero-point correction 0.778671 Eh
Thermal correction to Energy 0.838437 Eh
Thermal correction to Enthalpy 0.839382 Eh
Thermal correction to Gibbs Free Energy 0.682066 Eh
Sum of electronic and zero-point Energies -3413.815316 Eh
Sum of electronic and thermal Energies -3413.755550 Eh
Sum of electronic and thermal Enthalpies -3413.754606 Eh
Sum of electronic and thermal Free Energies -3413.911922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9118 -1.4231 -2.1881 8.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.0257 -279.1906 -295.2234 20.5210 -7.6065 -2.1706

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