GENERAL INFO

Title: I5_Na_PMDETA_bthp_NBN_bthpH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473054
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: -2741.68225682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5061 3.0109 7.8135 10.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.7339 -301.6936 -294.6370 -0.7899 -1.3147 -5.7691

JOB |

Energies

Energy Value Units
SCF Done: -2741.68225682 Eh
Zero-point correction 0.952753 Eh
Thermal correction to Energy 1.003781 Eh
Thermal correction to Enthalpy 1.004725 Eh
Thermal correction to Gibbs Free Energy 0.869332 Eh
Sum of electronic and zero-point Energies -2740.729504 Eh
Sum of electronic and thermal Energies -2740.678476 Eh
Sum of electronic and thermal Enthalpies -2740.677531 Eh
Sum of electronic and thermal Free Energies -2740.812924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5061 3.0109 7.8135 10.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.7339 -301.6935 -294.6370 -0.7899 -1.3146 -5.7692

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