GENERAL INFO

Title: 1c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472990
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: BF2Xe
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -551.445608815 Eh

alpha-alpha T2 = 0.3187539427e-01 E2 = -0.1688813751e+00
alpha-beta T2 = 0.1699838736e+00 E2 = -0.7631905768e+00
beta-beta T2 = 0.3187539427e-01 E2 = -0.1688813751e+00
ANorm 0.1110736090e+01
E2 -0.1100953327e+01
EUMP2 -0.55254656214238e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.5663 0.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5746 -37.5746 -36.4735 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -551.445608815 Eh
Zero-point correction 0.005128 Eh
Thermal correction to Energy 0.011445 Eh
Thermal correction to Enthalpy 0.012389 Eh
Thermal correction to Gibbs Free Energy -0.025483 Eh
Sum of electronic and zero-point Energies -552.541434 Eh
Sum of electronic and thermal Energies -552.535118 Eh
Sum of electronic and thermal Enthalpies -552.534173 Eh
Sum of electronic and thermal Free Energies -552.572045 Eh

alpha-alpha T2 = 0.3187539436e-01 E2 = -0.1688813753e+00
alpha-beta T2 = 0.1699838744e+00 E2 = -0.7631905772e+00
beta-beta T2 = 0.3187539436e-01 E2 = -0.1688813753e+00
ANorm 0.1570818044e+01
E2 -0.1100953328e+01
EUMP2 -0.55254656214314e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.5663 0.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5746 -37.5746 -36.4735 0.0000 0.0000 0.0000

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