GENERAL INFO

Title: /115 115_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476506
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H24BIN3O3
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: -1487.80803848 Eh

Spin

S^2

S**2 before annihilation = 0.7629

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0853 4.9508 -4.5714 7.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9228 -187.4393 -186.6466 -9.5977 5.9690 0.8370

JOB |

Energies

Energy Value Units
SCF Done: -1487.80803848 Eh
Zero-point correction 0.420391 Eh
Thermal correction to Energy 0.448283 Eh
Thermal correction to Enthalpy 0.449227 Eh
Thermal correction to Gibbs Free Energy 0.356337 Eh
Sum of electronic and zero-point Energies -1487.387647 Eh
Sum of electronic and thermal Energies -1487.359756 Eh
Sum of electronic and thermal Enthalpies -1487.358812 Eh
Sum of electronic and thermal Free Energies -1487.451701 Eh

Spin

S^2

S**2 before annihilation = 0.7629

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0853 4.9508 -4.5714 7.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9227 -187.4393 -186.6466 -9.5977 5.9690 0.8370

JOB |

Energies

Energy Value Units
SCF Done: -1489.10493641 Eh

Energy Value Units
HF -1489.1049364 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2024 5.0279 -4.4393 7.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1103 -188.6315 -187.4707 -9.9214 6.5839 1.1427

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