GENERAL INFO

Title: /83 83_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475804
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BIN2O2
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: -1010.07410617 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 0.4162 -1.1388 1.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4578 -107.4675 -119.2219 6.4083 -9.4707 5.3301

JOB |

Energies

Energy Value Units
SCF Done: -1010.07410617 Eh
Zero-point correction 0.254744 Eh
Thermal correction to Energy 0.274134 Eh
Thermal correction to Enthalpy 0.275079 Eh
Thermal correction to Gibbs Free Energy 0.202107 Eh
Sum of electronic and zero-point Energies -1009.819362 Eh
Sum of electronic and thermal Energies -1009.799972 Eh
Sum of electronic and thermal Enthalpies -1009.799028 Eh
Sum of electronic and thermal Free Energies -1009.872000 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 0.4162 -1.1388 1.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4578 -107.4675 -119.2219 6.4083 -9.4707 5.3301

JOB |

Energies

Energy Value Units
SCF Done: -1010.86463041 Eh

Energy Value Units
HF -1010.8646304 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1428 0.3519 -1.1913 1.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9302 -108.5299 -120.1409 5.7169 -9.3860 5.2317

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