GENERAL INFO

Title: B6Cl5_(-)_MP2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305140
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: B6Cl5
Calculation type: Geometry optimization Structure
Method(s): RMP2-FC
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -2445.88522427 Eh

alpha-alpha T2 = 0.8981464758e-01 E2 = -0.2112533314e+00
alpha-beta T2 = 0.4427225443e+00 E2 = -0.1160572667e+01
beta-beta T2 = 0.8981464758e-01 E2 = -0.2112533314e+00
ANorm 0.1273715761e+01
E2 -0.1583079330e+01
EUMP2 -0.24474683035955e+04
Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.5145 2.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9602 -121.9602 -104.1808 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2445.88522427 Eh
Zero-point correction 0.031071 Eh
Thermal correction to Energy 0.041478 Eh
Thermal correction to Enthalpy 0.042422 Eh
Thermal correction to Gibbs Free Energy -0.005986 Eh
Sum of electronic and zero-point Energies -2447.437232 Eh
Sum of electronic and thermal Energies -2447.426826 Eh
Sum of electronic and thermal Enthalpies -2447.425882 Eh
Sum of electronic and thermal Free Energies -2447.474290 Eh

alpha-alpha T2 = 0.8981464758e-01 E2 = -0.2112533314e+00
alpha-beta T2 = 0.4427225443e+00 E2 = -0.1160572667e+01
beta-beta T2 = 0.8981464758e-01 E2 = -0.2112533314e+00
ANorm 0.1801306104e+01
E2 -0.1583079330e+01
EUMP2 -0.24474683035955e+04
Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.5145 2.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9602 -121.9602 -104.1808 0.0000 -0.0000 0.0000

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