GENERAL INFO

Title: /130 130_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476838
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H20BIP
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: -942.336217141 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0394 4.3730 0.0106 4.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1456 -100.9074 -93.8503 6.7159 0.0424 -0.0422

JOB |

Energies

Energy Value Units
SCF Done: -942.336217141 Eh
Zero-point correction 0.256214 Eh
Thermal correction to Energy 0.273817 Eh
Thermal correction to Enthalpy 0.274761 Eh
Thermal correction to Gibbs Free Energy 0.207588 Eh
Sum of electronic and zero-point Energies -942.080003 Eh
Sum of electronic and thermal Energies -942.062400 Eh
Sum of electronic and thermal Enthalpies -942.061456 Eh
Sum of electronic and thermal Free Energies -942.128629 Eh

Spin

S^2

S**2 before annihilation = 0.7607

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0394 4.3730 0.0106 4.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1456 -100.9074 -93.8503 6.7159 0.0424 -0.0422

JOB |

Energies

Energy Value Units
SCF Done: -942.802508091 Eh

Energy Value Units
HF -942.8025081 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8791 4.3087 0.0117 4.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1700 -101.3346 -94.4572 6.7436 0.0403 -0.0358

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