GENERAL INFO

Title: /10 10_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474079
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H8B2IN3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -782.826384372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7668 2.0043 -0.0002 7.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6359 -98.3063 -93.7399 3.3809 -0.0008 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -782.826384372 Eh
Zero-point correction 0.153146 Eh
Thermal correction to Energy 0.164663 Eh
Thermal correction to Enthalpy 0.165607 Eh
Thermal correction to Gibbs Free Energy 0.113471 Eh
Sum of electronic and zero-point Energies -782.673238 Eh
Sum of electronic and thermal Energies -782.661721 Eh
Sum of electronic and thermal Enthalpies -782.660777 Eh
Sum of electronic and thermal Free Energies -782.712913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7668 2.0043 -0.0002 7.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6358 -98.3064 -93.7399 3.3809 -0.0008 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -783.354199887 Eh

Energy Value Units
HF -783.3541999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6637 2.1353 -0.0002 6.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6092 -99.2154 -93.9370 3.9645 -0.0008 0.0018

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