GENERAL INFO

Title: /71 71_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475531
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H6BIN2
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: -549.839485087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6369 -0.0201 -1.7408 8.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7310 -53.1010 -68.6223 0.0134 2.5961 -0.1429

JOB |

Energies

Energy Value Units
SCF Done: -549.839485087 Eh
Zero-point correction 0.098277 Eh
Thermal correction to Energy 0.105173 Eh
Thermal correction to Enthalpy 0.106117 Eh
Thermal correction to Gibbs Free Energy 0.063723 Eh
Sum of electronic and zero-point Energies -549.741208 Eh
Sum of electronic and thermal Energies -549.734312 Eh
Sum of electronic and thermal Enthalpies -549.733368 Eh
Sum of electronic and thermal Free Energies -549.775762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6369 -0.0201 -1.7408 8.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7310 -53.1010 -68.6223 0.0134 2.5961 -0.1429

JOB |

Energies

Energy Value Units
SCF Done: -550.122574207 Eh

Energy Value Units
HF -550.1225742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5303 -0.0181 -1.5786 8.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3595 -53.5448 -69.1871 0.0174 2.9627 -0.1437

Report data Creative Commons License
This HTML file Creative Commons License