GENERAL INFO

Title: /67 67_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475436
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: -1797.52810773 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6996 -0.2048 -4.0839 4.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8384 -253.0844 -268.5786 -0.1797 -4.2632 0.3488

JOB |

Energies

Energy Value Units
SCF Done: -1797.52810773 Eh
Zero-point correction 0.834575 Eh
Thermal correction to Energy 0.880183 Eh
Thermal correction to Enthalpy 0.881127 Eh
Thermal correction to Gibbs Free Energy 0.753353 Eh
Sum of electronic and zero-point Energies -1796.693533 Eh
Sum of electronic and thermal Energies -1796.647924 Eh
Sum of electronic and thermal Enthalpies -1796.646980 Eh
Sum of electronic and thermal Free Energies -1796.774755 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6996 -0.2048 -4.0839 4.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8384 -253.0844 -268.5787 -0.1797 -4.2632 0.3488

JOB |

Energies

Energy Value Units
SCF Done: -1799.12527012 Eh

Energy Value Units
HF -1799.1252701 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7486 -0.2729 -3.9625 4.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2248 -254.6219 -270.7896 0.0467 -4.4096 0.1496

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