GENERAL INFO

Title: /46 46_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474932
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H10BIN2
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: -780.665549346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8924 8.4176 -0.8023 8.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8332 -83.7447 -98.6636 8.3259 -1.0640 -1.5091

JOB |

Energies

Energy Value Units
SCF Done: -780.665549346 Eh
Zero-point correction 0.181591 Eh
Thermal correction to Energy 0.193084 Eh
Thermal correction to Enthalpy 0.194028 Eh
Thermal correction to Gibbs Free Energy 0.140114 Eh
Sum of electronic and zero-point Energies -780.483959 Eh
Sum of electronic and thermal Energies -780.472465 Eh
Sum of electronic and thermal Enthalpies -780.471521 Eh
Sum of electronic and thermal Free Energies -780.525435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8924 8.4176 -0.8023 8.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8332 -83.7447 -98.6636 8.3259 -1.0640 -1.5091

JOB |

Energies

Energy Value Units
SCF Done: -781.188838113 Eh

Energy Value Units
HF -781.1888381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7205 8.2038 -0.7295 8.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6888 -84.5370 -99.1940 8.7305 -0.9613 -1.6523

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