GENERAL INFO

Title: /116 116_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476528
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C37H32BIP
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: -2091.59086598 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4302 2.1708 6.1099 6.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.9729 -240.4662 -258.4623 -0.1607 3.1968 -2.5606

JOB |

Energies

Energy Value Units
SCF Done: -2091.59086598 Eh
Zero-point correction 0.584638 Eh
Thermal correction to Energy 0.620966 Eh
Thermal correction to Enthalpy 0.621911 Eh
Thermal correction to Gibbs Free Energy 0.510421 Eh
Sum of electronic and zero-point Energies -2091.006228 Eh
Sum of electronic and thermal Energies -2090.969900 Eh
Sum of electronic and thermal Enthalpies -2090.968955 Eh
Sum of electronic and thermal Free Energies -2091.080445 Eh

Spin

S^2

S**2 before annihilation = 0.7617

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4302 2.1708 6.1099 6.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.9727 -240.4661 -258.4622 -0.1607 3.1968 -2.5607

JOB |

Energies

Energy Value Units
SCF Done: -2093.23928617 Eh

Energy Value Units
HF -2093.2392862 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4579 2.1398 6.1179 6.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.9073 -241.1917 -259.8949 0.0849 3.3364 -2.6300

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