GENERAL INFO

Title: /50 50_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475033
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H22B2IN4
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: -1188.60408996 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0050 3.9463 3.2940 5.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1844 -155.5808 -156.2131 0.7519 5.3288 -7.6011

JOB |

Energies

Energy Value Units
SCF Done: -1188.60408996 Eh
Zero-point correction 0.366415 Eh
Thermal correction to Energy 0.390150 Eh
Thermal correction to Enthalpy 0.391094 Eh
Thermal correction to Gibbs Free Energy 0.309601 Eh
Sum of electronic and zero-point Energies -1188.237675 Eh
Sum of electronic and thermal Energies -1188.213940 Eh
Sum of electronic and thermal Enthalpies -1188.212996 Eh
Sum of electronic and thermal Free Energies -1188.294489 Eh

Spin

S^2

S**2 before annihilation = 0.7625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0050 3.9463 3.2940 5.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1845 -155.5808 -156.2131 0.7519 5.3288 -7.6011

JOB |

Energies

Energy Value Units
SCF Done: -1189.55673469 Eh

Energy Value Units
HF -1189.5567347 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9445 4.0210 3.2973 5.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6643 -156.9047 -157.1347 0.6341 5.4222 -7.8985

Report data Creative Commons License
This HTML file Creative Commons License