GENERAL INFO

Title: /3 3_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474544
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H13BIN6O
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: -1190.52054938 Eh

Spin

S^2

S**2 before annihilation = 0.7783

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0590 8.9704 4.1403 15.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0003 -126.5469 -150.1676 6.0959 1.5090 15.8916

JOB |

Energies

Energy Value Units
SCF Done: -1190.52054938 Eh
Zero-point correction 0.252365 Eh
Thermal correction to Energy 0.274415 Eh
Thermal correction to Enthalpy 0.275359 Eh
Thermal correction to Gibbs Free Energy 0.193019 Eh
Sum of electronic and zero-point Energies -1190.268184 Eh
Sum of electronic and thermal Energies -1190.246135 Eh
Sum of electronic and thermal Enthalpies -1190.245191 Eh
Sum of electronic and thermal Free Energies -1190.327530 Eh

Spin

S^2

S**2 before annihilation = 0.7783

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0590 8.9704 4.1403 15.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0003 -126.5469 -150.1676 6.0960 1.5090 15.8916

JOB |

Energies

Energy Value Units
SCF Done: -1191.51003470 Eh

Energy Value Units
HF -1191.5100347 Eh

Spin

S^2

S**2 before annihilation = 0.7765

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2357 8.9805 4.2071 15.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6592 -127.7667 -151.9316 6.4386 1.8872 16.6034

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