GENERAL INFO

Title: /88 88_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475863
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H13BIN3
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: -684.946559404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8097 0.2108 0.9261 4.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7541 -78.2389 -81.2982 -0.4355 2.5180 1.7363

JOB |

Energies

Energy Value Units
SCF Done: -684.946559404 Eh
Zero-point correction 0.199950 Eh
Thermal correction to Energy 0.210360 Eh
Thermal correction to Enthalpy 0.211304 Eh
Thermal correction to Gibbs Free Energy 0.163131 Eh
Sum of electronic and zero-point Energies -684.746609 Eh
Sum of electronic and thermal Energies -684.736199 Eh
Sum of electronic and thermal Enthalpies -684.735255 Eh
Sum of electronic and thermal Free Energies -684.783429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8097 0.2108 0.9261 4.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7541 -78.2389 -81.2982 -0.4355 2.5180 1.7363

JOB |

Energies

Energy Value Units
SCF Done: -685.371673615 Eh

Energy Value Units
HF -685.3716736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7549 0.1447 0.9127 4.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2899 -78.9951 -82.1295 -0.5299 2.4434 1.8038

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