GENERAL INFO

Title: /105 105_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476290
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BINO2
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: -954.141968483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1893 -0.0007 -3.4436 7.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7585 -98.9040 -120.2302 0.0022 -3.3206 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -954.141968483 Eh
Zero-point correction 0.230457 Eh
Thermal correction to Energy 0.246016 Eh
Thermal correction to Enthalpy 0.246960 Eh
Thermal correction to Gibbs Free Energy 0.185641 Eh
Sum of electronic and zero-point Energies -953.911511 Eh
Sum of electronic and thermal Energies -953.895952 Eh
Sum of electronic and thermal Enthalpies -953.895008 Eh
Sum of electronic and thermal Free Energies -953.956328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1893 -0.0007 -3.4436 7.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7585 -98.9040 -120.2302 0.0022 -3.3205 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -954.863092270 Eh

Energy Value Units
HF -954.8630923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2258 -0.0007 -3.4590 7.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9963 -100.0848 -121.8299 0.0025 -3.3338 -0.0000

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