GENERAL INFO

Title: /35 35_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474663
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H13BINO
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: -1031.30640599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9886 -6.5375 -1.3908 6.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5080 -125.6063 -138.6179 -0.9150 -1.3703 -0.5001

JOB |

Energies

Energy Value Units
SCF Done: -1031.30640599 Eh
Zero-point correction 0.249431 Eh
Thermal correction to Energy 0.265027 Eh
Thermal correction to Enthalpy 0.265971 Eh
Thermal correction to Gibbs Free Energy 0.203268 Eh
Sum of electronic and zero-point Energies -1031.056975 Eh
Sum of electronic and thermal Energies -1031.041379 Eh
Sum of electronic and thermal Enthalpies -1031.040435 Eh
Sum of electronic and thermal Free Energies -1031.103138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9886 -6.5375 -1.3908 6.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5080 -125.6063 -138.6179 -0.9150 -1.3703 -0.5001

JOB |

Energies

Energy Value Units
SCF Done: -1032.09673214 Eh

Energy Value Units
HF -1032.0967321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0381 -6.4808 -1.2068 6.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8574 -125.9809 -139.1466 -0.6767 -1.2448 -0.1904

Report data Creative Commons License
This HTML file Creative Commons License