GENERAL INFO

Title: /38 38_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474740
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H22BIN3
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: -1070.93004000 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0488 4.2216 -2.5805 7.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2599 -116.7320 -146.9603 -6.3407 5.0146 -4.6961

JOB |

Energies

Energy Value Units
SCF Done: -1070.93004000 Eh
Zero-point correction 0.350820 Eh
Thermal correction to Energy 0.372556 Eh
Thermal correction to Enthalpy 0.373500 Eh
Thermal correction to Gibbs Free Energy 0.295261 Eh
Sum of electronic and zero-point Energies -1070.579220 Eh
Sum of electronic and thermal Energies -1070.557484 Eh
Sum of electronic and thermal Enthalpies -1070.556540 Eh
Sum of electronic and thermal Free Energies -1070.634779 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0488 4.2216 -2.5805 7.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2599 -116.7320 -146.9603 -6.3407 5.0146 -4.6961

JOB |

Energies

Energy Value Units
SCF Done: -1071.76305583 Eh

Energy Value Units
HF -1071.7630558 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0385 4.2278 -2.4688 7.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4720 -117.1035 -147.6111 -6.4040 4.6545 -5.0414

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