GENERAL INFO

Title: /20 20_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474349
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H16BIN3
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: -915.058247572 Eh

Spin

S^2

S**2 before annihilation = 0.7779

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9473 -5.7594 0.1350 6.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1853 -101.6689 -116.8376 1.0924 2.1756 1.4311

JOB |

Energies

Energy Value Units
SCF Done: -915.058247572 Eh
Zero-point correction 0.260695 Eh
Thermal correction to Energy 0.277928 Eh
Thermal correction to Enthalpy 0.278872 Eh
Thermal correction to Gibbs Free Energy 0.210440 Eh
Sum of electronic and zero-point Energies -914.797552 Eh
Sum of electronic and thermal Energies -914.780320 Eh
Sum of electronic and thermal Enthalpies -914.779375 Eh
Sum of electronic and thermal Free Energies -914.847808 Eh

Spin

S^2

S**2 before annihilation = 0.7779

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9473 -5.7594 0.1350 6.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1853 -101.6689 -116.8376 1.0924 2.1756 1.4311

JOB |

Energies

Energy Value Units
SCF Done: -915.733985908 Eh

Energy Value Units
HF -915.7339859 Eh

Spin

S^2

S**2 before annihilation = 0.7758

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9694 -5.9786 0.1429 6.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3361 -101.6102 -117.7027 1.1607 2.1774 1.6754

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