GENERAL INFO

Title: /76 76_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476182
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H39BIN2
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: -1178.75074744 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9471 3.8987 0.1317 4.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0359 -162.9370 -168.1768 -3.0881 14.7701 3.5735

JOB |

Energies

Energy Value Units
SCF Done: -1178.75074744 Eh
Zero-point correction 0.559055 Eh
Thermal correction to Energy 0.589319 Eh
Thermal correction to Enthalpy 0.590263 Eh
Thermal correction to Gibbs Free Energy 0.495675 Eh
Sum of electronic and zero-point Energies -1178.191693 Eh
Sum of electronic and thermal Energies -1178.161428 Eh
Sum of electronic and thermal Enthalpies -1178.160484 Eh
Sum of electronic and thermal Free Energies -1178.255072 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9471 3.8987 0.1317 4.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0359 -162.9370 -168.1768 -3.0881 14.7701 3.5735

JOB |

Energies

Energy Value Units
SCF Done: -1179.70395505 Eh

Energy Value Units
HF -1179.7039551 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0430 3.8914 0.2500 4.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4949 -164.4710 -169.9433 -2.8034 15.0802 3.3857

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