GENERAL INFO

Title: /67 67_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475437
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H55BIN2
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: -1797.54188065 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2103 0.4846 -5.9270 7.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6126 -245.1403 -267.9347 2.8169 -1.7403 0.4325

JOB |

Energies

Energy Value Units
SCF Done: -1797.54188065 Eh
Zero-point correction 0.833396 Eh
Thermal correction to Energy 0.880028 Eh
Thermal correction to Enthalpy 0.880973 Eh
Thermal correction to Gibbs Free Energy 0.750489 Eh
Sum of electronic and zero-point Energies -1796.708484 Eh
Sum of electronic and thermal Energies -1796.661852 Eh
Sum of electronic and thermal Enthalpies -1796.660908 Eh
Sum of electronic and thermal Free Energies -1796.791392 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2103 0.4846 -5.9270 7.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6126 -245.1404 -267.9347 2.8169 -1.7403 0.4325

JOB |

Energies

Energy Value Units
SCF Done: -1799.13622852 Eh

Energy Value Units
HF -1799.1362285 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2126 0.4433 -5.7295 7.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.4549 -246.9102 -269.8717 3.0977 -1.9105 0.2968

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