GENERAL INFO

Title: I6_Na_PMDETA_bthp_NBNH_bthp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473055
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C38H61BN5NaS2
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: -2741.68882632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0050 6.2482 4.8267 9.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.7857 -283.8288 -288.7260 5.6620 1.3034 0.4465

JOB |

Energies

Energy Value Units
SCF Done: -2741.68882632 Eh
Zero-point correction 0.953186 Eh
Thermal correction to Energy 1.004438 Eh
Thermal correction to Enthalpy 1.005382 Eh
Thermal correction to Gibbs Free Energy 0.869986 Eh
Sum of electronic and zero-point Energies -2740.735640 Eh
Sum of electronic and thermal Energies -2740.684388 Eh
Sum of electronic and thermal Enthalpies -2740.683444 Eh
Sum of electronic and thermal Free Energies -2740.818841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0050 6.2482 4.8267 9.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.7857 -283.8288 -288.7259 5.6620 1.3034 0.4465

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