GENERAL INFO

Title: /141 141_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477076
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H19BIN2
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: -1242.77809723 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9549 -0.0010 3.7036 3.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5932 -150.0737 -169.1608 -0.0023 -8.5975 0.0112

JOB |

Energies

Energy Value Units
SCF Done: -1242.77809723 Eh
Zero-point correction 0.348726 Eh
Thermal correction to Energy 0.371353 Eh
Thermal correction to Enthalpy 0.372297 Eh
Thermal correction to Gibbs Free Energy 0.287103 Eh
Sum of electronic and zero-point Energies -1242.429372 Eh
Sum of electronic and thermal Energies -1242.406745 Eh
Sum of electronic and thermal Enthalpies -1242.405800 Eh
Sum of electronic and thermal Free Energies -1242.490995 Eh

Spin

S^2

S**2 before annihilation = 0.7573

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9549 -0.0010 3.7036 3.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5932 -150.0737 -169.1608 -0.0023 -8.5975 0.0112

JOB |

Energies

Energy Value Units
SCF Done: -1243.78707799 Eh

Energy Value Units
HF -1243.787078 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8361 -0.0009 3.5695 3.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1733 -150.9514 -169.9007 -0.0026 -8.3683 0.0117

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