GENERAL INFO

Title: /18 18_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474281
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H15BIN4O
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: -1386.92666421 Eh

Spin

S^2

S**2 before annihilation = 0.7795

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6707 -4.8214 -0.6864 5.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6871 -155.3200 -175.7320 -10.1865 13.3257 1.4813

JOB |

Energies

Energy Value Units
SCF Done: -1386.92666421 Eh
Zero-point correction 0.320442 Eh
Thermal correction to Energy 0.342287 Eh
Thermal correction to Enthalpy 0.343231 Eh
Thermal correction to Gibbs Free Energy 0.265572 Eh
Sum of electronic and zero-point Energies -1386.606222 Eh
Sum of electronic and thermal Energies -1386.584377 Eh
Sum of electronic and thermal Enthalpies -1386.583433 Eh
Sum of electronic and thermal Free Energies -1386.661092 Eh

Spin

S^2

S**2 before annihilation = 0.7795

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6707 -4.8214 -0.6864 5.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6871 -155.3200 -175.7320 -10.1865 13.3257 1.4813

JOB |

Energies

Energy Value Units
SCF Done: -1388.09605269 Eh

Energy Value Units
HF -1388.0960527 Eh

Spin

S^2

S**2 before annihilation = 0.7783

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5059 -4.8389 -0.7103 5.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2297 -155.8159 -176.6401 -10.9137 13.2803 1.1804

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