GENERAL INFO

Title: /74 74_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475603
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H11BIN3
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: -759.874193750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0260 1.5017 -0.3765 6.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2838 -97.7963 -84.6254 -8.1173 -0.5582 0.3003

JOB |

Energies

Energy Value Units
SCF Done: -759.874193750 Eh
Zero-point correction 0.188438 Eh
Thermal correction to Energy 0.199721 Eh
Thermal correction to Enthalpy 0.200666 Eh
Thermal correction to Gibbs Free Energy 0.148292 Eh
Sum of electronic and zero-point Energies -759.685756 Eh
Sum of electronic and thermal Energies -759.674472 Eh
Sum of electronic and thermal Enthalpies -759.673528 Eh
Sum of electronic and thermal Free Energies -759.725901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0260 1.5017 -0.3765 6.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2838 -97.7963 -84.6254 -8.1173 -0.5582 0.3003

JOB |

Energies

Energy Value Units
SCF Done: -760.380145427 Eh

Energy Value Units
HF -760.3801454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0588 1.4820 -0.3705 6.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6136 -98.9030 -85.3719 -8.2710 -0.4855 0.3620

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