GENERAL INFO

Title: /29 29_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474519
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H14BIN3
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: -1028.02721318 Eh

Spin

S^2

S**2 before annihilation = 0.7626

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9021 4.9767 0.5729 5.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7618 -131.9722 -124.5886 7.6245 -3.8529 -3.8064

JOB |

Energies

Energy Value Units
SCF Done: -1028.02721318 Eh
Zero-point correction 0.258461 Eh
Thermal correction to Energy 0.275980 Eh
Thermal correction to Enthalpy 0.276925 Eh
Thermal correction to Gibbs Free Energy 0.208080 Eh
Sum of electronic and zero-point Energies -1027.768752 Eh
Sum of electronic and thermal Energies -1027.751233 Eh
Sum of electronic and thermal Enthalpies -1027.750289 Eh
Sum of electronic and thermal Free Energies -1027.819133 Eh

Spin

S^2

S**2 before annihilation = 0.7626

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9021 4.9767 0.5729 5.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7619 -131.9723 -124.5886 7.6245 -3.8529 -3.8064

JOB |

Energies

Energy Value Units
SCF Done: -1028.81421267 Eh

Energy Value Units
HF -1028.8142127 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8327 4.9660 0.6395 5.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2369 -133.4272 -124.9280 7.2947 -4.1781 -4.0528

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