GENERAL INFO

Title: TS2d_dimer_Na_PMDETA_bthp_NBN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473073
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C47H83BN8Na2S2
Calculation type: Geometry optimization TS
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: -3424.28837665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8769 -1.7985 -2.9437 5.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.6257 -395.4041 -375.3986 -7.1205 -3.1029 -9.5634

JOB |

Energies

Energy Value Units
SCF Done: -3424.28837665 Eh
Zero-point correction 1.269292 Eh
Thermal correction to Energy 1.339160 Eh
Thermal correction to Enthalpy 1.340105 Eh
Thermal correction to Gibbs Free Energy 1.163493 Eh
Sum of electronic and zero-point Energies -3423.019084 Eh
Sum of electronic and thermal Energies -3422.949216 Eh
Sum of electronic and thermal Enthalpies -3422.948272 Eh
Sum of electronic and thermal Free Energies -3423.124884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8769 -1.7985 -2.9437 5.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.6257 -395.4041 -375.3986 -7.1205 -3.1029 -9.5634

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