GENERAL INFO

Title: /82 82_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475782
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: -1008.87535625 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4913 -0.9589 0.2731 1.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2260 -107.0474 -117.5563 0.9804 1.8862 -1.3002

JOB |

Energies

Energy Value Units
SCF Done: -1008.87535625 Eh
Zero-point correction 0.234849 Eh
Thermal correction to Energy 0.252291 Eh
Thermal correction to Enthalpy 0.253236 Eh
Thermal correction to Gibbs Free Energy 0.181647 Eh
Sum of electronic and zero-point Energies -1008.640508 Eh
Sum of electronic and thermal Energies -1008.623065 Eh
Sum of electronic and thermal Enthalpies -1008.622121 Eh
Sum of electronic and thermal Free Energies -1008.693709 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4913 -0.9589 0.2731 1.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2260 -107.0474 -117.5563 0.9804 1.8862 -1.3002

JOB |

Energies

Energy Value Units
SCF Done: -1009.66276215 Eh

Energy Value Units
HF -1009.6627622 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6417 -1.0416 0.2652 1.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5112 -108.4051 -118.3036 0.6753 1.9153 -1.3456

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