GENERAL INFO

Title: I4_Na_PMDETA_bthp_NBN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473053
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C30H55BN5NaS
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: -2035.14704283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0261 -1.0376 1.6058 9.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.2475 -243.2370 -235.9790 -3.6791 -1.7322 1.3773

JOB |

Energies

Energy Value Units
SCF Done: -2035.14704283 Eh
Zero-point correction 0.834289 Eh
Thermal correction to Energy 0.877388 Eh
Thermal correction to Enthalpy 0.878333 Eh
Thermal correction to Gibbs Free Energy 0.761962 Eh
Sum of electronic and zero-point Energies -2034.312754 Eh
Sum of electronic and thermal Energies -2034.269654 Eh
Sum of electronic and thermal Enthalpies -2034.268710 Eh
Sum of electronic and thermal Free Energies -2034.385081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0261 -1.0376 1.6059 9.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.2475 -243.2369 -235.9789 -3.6790 -1.7322 1.3774

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