GENERAL INFO

Title: /63 63_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475350
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: -1797.54622595 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3973 -0.4344 -7.4518 7.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.7342 -248.4722 -273.0412 5.1852 4.9628 -2.3641

JOB |

Energies

Energy Value Units
SCF Done: -1797.54622595 Eh
Zero-point correction 0.834393 Eh
Thermal correction to Energy 0.880707 Eh
Thermal correction to Enthalpy 0.881651 Eh
Thermal correction to Gibbs Free Energy 0.752500 Eh
Sum of electronic and zero-point Energies -1796.711833 Eh
Sum of electronic and thermal Energies -1796.665519 Eh
Sum of electronic and thermal Enthalpies -1796.664575 Eh
Sum of electronic and thermal Free Energies -1796.793726 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3973 -0.4344 -7.4518 7.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.7342 -248.4723 -273.0413 5.1852 4.9627 -2.3641

JOB |

Energies

Energy Value Units
SCF Done: -1799.14012636 Eh

Energy Value Units
HF -1799.1401264 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3959 -0.4067 -7.2936 7.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.8557 -250.2767 -275.3441 5.6162 4.7976 -2.2896

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