GENERAL INFO

Title: /4 4_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474780
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H12BIN3O2
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: -1215.17222877 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1443 4.0019 2.7873 14.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2459 -138.8350 -137.1936 -11.5436 2.7055 -1.4918

JOB |

Energies

Energy Value Units
SCF Done: -1215.17222877 Eh
Zero-point correction 0.250052 Eh
Thermal correction to Energy 0.270291 Eh
Thermal correction to Enthalpy 0.271235 Eh
Thermal correction to Gibbs Free Energy 0.195222 Eh
Sum of electronic and zero-point Energies -1214.922176 Eh
Sum of electronic and thermal Energies -1214.901938 Eh
Sum of electronic and thermal Enthalpies -1214.900994 Eh
Sum of electronic and thermal Free Energies -1214.977007 Eh

Spin

S^2

S**2 before annihilation = 0.7628

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1443 4.0019 2.7873 14.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2459 -138.8350 -137.1936 -11.5436 2.7055 -1.4918

JOB |

Energies

Energy Value Units
SCF Done: -1216.18003381 Eh

Energy Value Units
HF -1216.1800338 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4787 4.0731 2.7535 14.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9538 -139.6766 -137.7315 -11.5593 2.8814 -1.3359

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