GENERAL INFO

Title: /51 51_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475060
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H21BIN2O
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: -1204.93571181 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0667 1.7992 1.9581 4.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9264 -126.7075 -153.4191 7.6798 0.0150 4.9367

JOB |

Energies

Energy Value Units
SCF Done: -1204.93571181 Eh
Zero-point correction 0.359064 Eh
Thermal correction to Energy 0.382718 Eh
Thermal correction to Enthalpy 0.383662 Eh
Thermal correction to Gibbs Free Energy 0.297715 Eh
Sum of electronic and zero-point Energies -1204.576648 Eh
Sum of electronic and thermal Energies -1204.552994 Eh
Sum of electronic and thermal Enthalpies -1204.552050 Eh
Sum of electronic and thermal Free Energies -1204.637997 Eh

Spin

S^2

S**2 before annihilation = 0.7605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0667 1.7992 1.9581 4.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9264 -126.7075 -153.4191 7.6799 0.0149 4.9367

JOB |

Energies

Energy Value Units
SCF Done: -1205.91817715 Eh

Energy Value Units
HF -1205.9181771 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9850 1.7387 1.9429 3.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1051 -128.3849 -154.4744 7.0056 -0.1012 4.9678

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