GENERAL INFO

Title: /82 82_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475783
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BIN2O2
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: -1008.86463282 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5449 5.9417 0.9470 8.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5567 -118.1103 -117.2175 -3.2040 -9.4730 7.5981

JOB |

Energies

Energy Value Units
SCF Done: -1008.86463282 Eh
Zero-point correction 0.236309 Eh
Thermal correction to Energy 0.253029 Eh
Thermal correction to Enthalpy 0.253973 Eh
Thermal correction to Gibbs Free Energy 0.185419 Eh
Sum of electronic and zero-point Energies -1008.628323 Eh
Sum of electronic and thermal Energies -1008.611604 Eh
Sum of electronic and thermal Enthalpies -1008.610660 Eh
Sum of electronic and thermal Free Energies -1008.679214 Eh

Spin

S^2

S**2 before annihilation = 0.7625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5449 5.9417 0.9470 8.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5567 -118.1103 -117.2175 -3.2040 -9.4730 7.5981

JOB |

Energies

Energy Value Units
SCF Done: -1009.64818525 Eh

Energy Value Units
HF -1009.6481853 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3890 5.8834 1.0020 8.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5282 -119.3989 -118.0007 -3.4072 -9.4805 8.0781

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