GENERAL INFO

Title: /56 56_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475167
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H13BIP
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: -1128.50359419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4491 3.6104 -1.0549 7.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2125 -107.1143 -114.4035 -9.0636 0.8830 -0.2758

JOB |

Energies

Energy Value Units
SCF Done: -1128.50359419 Eh
Zero-point correction 0.217608 Eh
Thermal correction to Energy 0.232075 Eh
Thermal correction to Enthalpy 0.233019 Eh
Thermal correction to Gibbs Free Energy 0.170683 Eh
Sum of electronic and zero-point Energies -1128.285986 Eh
Sum of electronic and thermal Energies -1128.271519 Eh
Sum of electronic and thermal Enthalpies -1128.270575 Eh
Sum of electronic and thermal Free Energies -1128.332911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4491 3.6104 -1.0549 7.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2125 -107.1143 -114.4035 -9.0636 0.8830 -0.2758

JOB |

Energies

Energy Value Units
SCF Done: -1129.15018215 Eh

Energy Value Units
HF -1129.1501822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3848 3.5129 -0.9086 7.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6038 -107.0822 -114.8827 -8.9855 0.6739 -0.4779

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