GENERAL INFO

Title: /77 77_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475656
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H35B3IN6
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1444.89907714 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0993 -3.0557 0.4490 3.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7080 -190.9020 -185.4560 12.1841 -7.1583 1.5833

JOB |

Energies

Energy Value Units
SCF Done: -1444.89907714 Eh
Zero-point correction 0.541219 Eh
Thermal correction to Energy 0.573930 Eh
Thermal correction to Enthalpy 0.574874 Eh
Thermal correction to Gibbs Free Energy 0.472468 Eh
Sum of electronic and zero-point Energies -1444.357858 Eh
Sum of electronic and thermal Energies -1444.325147 Eh
Sum of electronic and thermal Enthalpies -1444.324203 Eh
Sum of electronic and thermal Free Energies -1444.426609 Eh

Spin

S^2

S**2 before annihilation = 0.7588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0993 -3.0557 0.4490 3.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7081 -190.9020 -185.4560 12.1841 -7.1583 1.5833

JOB |

Energies

Energy Value Units
SCF Done: -1446.12939263 Eh

Energy Value Units
HF -1446.1293926 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0588 -2.9396 0.4304 3.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8289 -192.0400 -186.5067 11.8857 -7.2305 1.6506

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