GENERAL INFO

Title: /12 12_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474150
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H11BIN6
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: -1228.35807030 Eh

Spin

S^2

S**2 before annihilation = 0.7781

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9358 11.6523 0.0001 14.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9579 -134.2292 -148.5710 22.7476 0.0009 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1228.35807030 Eh
Zero-point correction 0.246264 Eh
Thermal correction to Energy 0.267310 Eh
Thermal correction to Enthalpy 0.268254 Eh
Thermal correction to Gibbs Free Energy 0.188441 Eh
Sum of electronic and zero-point Energies -1228.111807 Eh
Sum of electronic and thermal Energies -1228.090761 Eh
Sum of electronic and thermal Enthalpies -1228.089816 Eh
Sum of electronic and thermal Free Energies -1228.169629 Eh

Spin

S^2

S**2 before annihilation = 0.7781

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9358 11.6523 0.0001 14.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9579 -134.2292 -148.5710 22.7476 0.0010 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1229.37454864 Eh

Energy Value Units
HF -1229.3745486 Eh

Spin

S^2

S**2 before annihilation = 0.7771

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3260 11.6700 0.0001 14.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3259 -135.8584 -149.2214 23.8053 0.0009 -0.0025

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