GENERAL INFO

Title: 1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472992
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -551.313793437 Eh

alpha-alpha T2 = 0.3295961270e-01 E2 = -0.1667917006e+00
alpha-beta T2 = 0.1831578377e+00 E2 = -0.7654875118e+00
beta-beta T2 = 0.3295961270e-01 E2 = -0.1667917006e+00
ANorm 0.1117621163e+01
E2 -0.1099070913e+01
EUMP2 -0.55241286434971e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7502 -1.1180 0.0000 3.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4188 -28.1739 -38.4982 -4.1778 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -551.313793437 Eh
Zero-point correction 0.003531 Eh
Thermal correction to Energy 0.010058 Eh
Thermal correction to Enthalpy 0.011002 Eh
Thermal correction to Gibbs Free Energy -0.031380 Eh
Sum of electronic and zero-point Energies -552.409333 Eh
Sum of electronic and thermal Energies -552.402807 Eh
Sum of electronic and thermal Enthalpies -552.401863 Eh
Sum of electronic and thermal Free Energies -552.444244 Eh

alpha-alpha T2 = 0.3295961300e-01 E2 = -0.1667917010e+00
alpha-beta T2 = 0.1831578390e+00 E2 = -0.7654875128e+00
beta-beta T2 = 0.3295961300e-01 E2 = -0.1667917010e+00
ANorm 0.1580555007e+01
E2 -0.1099070915e+01
EUMP2 -0.55241286435141e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7502 -1.1180 -0.0000 3.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4188 -28.1739 -38.4982 -4.1778 -0.0000 -0.0000

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