GENERAL INFO

Title: B6Cl5(H2O)_(-)_MP2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305146
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: H2B6Cl5O
Calculation type: Geometry optimization Minimum
Method(s): RMP2-FC
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2521.99948613 Eh

alpha-alpha T2 = 0.9902872356e-01 E2 = -0.2486479178e+00
alpha-beta T2 = 0.4872188278e+00 E2 = -0.1367770912e+01
beta-beta T2 = 0.9902872356e-01 E2 = -0.2486479178e+00
ANorm 0.1298181911e+01
E2 -0.1865066748e+01
EUMP2 -0.25238645528758e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8612 2.9040 -0.0000 6.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9001 -129.5093 -128.1391 -2.4854 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2521.99948613 Eh
Zero-point correction 0.060652 Eh
Thermal correction to Energy 0.073971 Eh
Thermal correction to Enthalpy 0.074915 Eh
Thermal correction to Gibbs Free Energy 0.018753 Eh
Sum of electronic and zero-point Energies -2523.803901 Eh
Sum of electronic and thermal Energies -2523.790582 Eh
Sum of electronic and thermal Enthalpies -2523.789637 Eh
Sum of electronic and thermal Free Energies -2523.845800 Eh

alpha-alpha T2 = 0.9902872356e-01 E2 = -0.2486479178e+00
alpha-beta T2 = 0.4872188278e+00 E2 = -0.1367770912e+01
beta-beta T2 = 0.9902872356e-01 E2 = -0.2486479178e+00
ANorm 0.1835906465e+01
E2 -0.1865066748e+01
EUMP2 -0.25238645528758e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8612 2.9040 0.0000 6.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9001 -129.5093 -128.1391 -2.4854 -0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License