GENERAL INFO

Title: /48 48_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474978
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H39BIN2
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: -1483.33512570 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5808 2.7641 0.5946 3.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6635 -197.7104 -204.1458 -10.6540 -18.9164 3.5539

JOB |

Energies

Energy Value Units
SCF Done: -1483.33512570 Eh
Zero-point correction 0.607153 Eh
Thermal correction to Energy 0.643114 Eh
Thermal correction to Enthalpy 0.644058 Eh
Thermal correction to Gibbs Free Energy 0.536653 Eh
Sum of electronic and zero-point Energies -1482.727973 Eh
Sum of electronic and thermal Energies -1482.692012 Eh
Sum of electronic and thermal Enthalpies -1482.691068 Eh
Sum of electronic and thermal Free Energies -1482.798473 Eh

Spin

S^2

S**2 before annihilation = 0.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5808 2.7641 0.5946 3.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6635 -197.7103 -204.1458 -10.6541 -18.9164 3.5539

JOB |

Energies

Energy Value Units
SCF Done: -1484.59863336 Eh

Energy Value Units
HF -1484.5986334 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5658 2.6722 0.3849 3.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8604 -199.4204 -206.3023 -10.1410 -19.0885 3.4935

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