GENERAL INFO

Title: /32 32_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474601
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H14BF3IN2
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: -1348.69783883 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8589 6.5328 -4.1238 8.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6940 -145.9384 -147.4896 -12.0690 16.3500 -9.2885

JOB |

Energies

Energy Value Units
SCF Done: -1348.69783883 Eh
Zero-point correction 0.276254 Eh
Thermal correction to Energy 0.297504 Eh
Thermal correction to Enthalpy 0.298448 Eh
Thermal correction to Gibbs Free Energy 0.219391 Eh
Sum of electronic and zero-point Energies -1348.421585 Eh
Sum of electronic and thermal Energies -1348.400335 Eh
Sum of electronic and thermal Enthalpies -1348.399391 Eh
Sum of electronic and thermal Free Energies -1348.478448 Eh

Spin

S^2

S**2 before annihilation = 0.7616

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8589 6.5328 -4.1238 8.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6940 -145.9384 -147.4896 -12.0690 16.3500 -9.2886

JOB |

Energies

Energy Value Units
SCF Done: -1349.86846260 Eh

Energy Value Units
HF -1349.8684626 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7146 6.4307 -4.0738 8.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5903 -146.2261 -148.2539 -12.0297 16.3189 -8.9857

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