GENERAL INFO

Title: /16 16_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474232
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H9BINO
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: -838.548132094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2793 -2.1225 -0.1467 10.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9509 -109.3480 -98.1044 -17.6826 3.2478 5.7957

JOB |

Energies

Energy Value Units
SCF Done: -838.548132094 Eh
Zero-point correction 0.174432 Eh
Thermal correction to Energy 0.186578 Eh
Thermal correction to Enthalpy 0.187522 Eh
Thermal correction to Gibbs Free Energy 0.133100 Eh
Sum of electronic and zero-point Energies -838.373700 Eh
Sum of electronic and thermal Energies -838.361554 Eh
Sum of electronic and thermal Enthalpies -838.360610 Eh
Sum of electronic and thermal Free Energies -838.415032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2793 -2.1225 -0.1467 10.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9509 -109.3480 -98.1044 -17.6826 3.2478 5.7957

JOB |

Energies

Energy Value Units
SCF Done: -839.141080785 Eh

Energy Value Units
HF -839.1410808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3020 -1.9857 -0.1621 10.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8492 -110.7205 -98.2943 -18.4877 3.3934 5.9956

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