GENERAL INFO

Title: /34 34_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474648
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H11BIN
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: -764.611700819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8471 -2.0451 0.1943 8.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5650 -96.3833 -95.8593 6.0161 -0.7883 5.1931

JOB |

Energies

Energy Value Units
SCF Done: -764.611700819 Eh
Zero-point correction 0.192420 Eh
Thermal correction to Energy 0.204099 Eh
Thermal correction to Enthalpy 0.205043 Eh
Thermal correction to Gibbs Free Energy 0.152182 Eh
Sum of electronic and zero-point Energies -764.419281 Eh
Sum of electronic and thermal Energies -764.407602 Eh
Sum of electronic and thermal Enthalpies -764.406657 Eh
Sum of electronic and thermal Free Energies -764.459519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8471 -2.0451 0.1943 8.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5650 -96.3833 -95.8593 6.0161 -0.7883 5.1931

JOB |

Energies

Energy Value Units
SCF Done: -765.115789542 Eh

Energy Value Units
HF -765.1157895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7134 -2.1531 0.1950 8.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8358 -97.2703 -96.3426 6.3899 -0.8407 5.3800

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