GENERAL INFO

Title: /8 8_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475716
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H12BIN5
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: -1250.40563083 Eh

Spin

S^2

S**2 before annihilation = 0.7747

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9434 -6.7658 -0.5822 13.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3144 -151.7637 -158.3333 2.7713 4.2585 3.8836

JOB |

Energies

Energy Value Units
SCF Done: -1250.40563083 Eh
Zero-point correction 0.263374 Eh
Thermal correction to Energy 0.284877 Eh
Thermal correction to Enthalpy 0.285821 Eh
Thermal correction to Gibbs Free Energy 0.206723 Eh
Sum of electronic and zero-point Energies -1250.142257 Eh
Sum of electronic and thermal Energies -1250.120754 Eh
Sum of electronic and thermal Enthalpies -1250.119810 Eh
Sum of electronic and thermal Free Energies -1250.198907 Eh

Spin

S^2

S**2 before annihilation = 0.7747

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9434 -6.7658 -0.5822 13.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3145 -151.7637 -158.3333 2.7713 4.2585 3.8836

JOB |

Energies

Energy Value Units
SCF Done: -1251.44157706 Eh

Energy Value Units
HF -1251.4415771 Eh

Spin

S^2

S**2 before annihilation = 0.7736

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1727 -6.9274 -0.5282 14.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5792 -152.7485 -159.1281 2.5599 3.6794 4.2274

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