GENERAL INFO

Title: 1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472989
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: -551.499608256 Eh

alpha-alpha T2 = 0.3540194941e-01 E2 = -0.1754497402e+00
alpha-beta T2 = 0.1704461217e+00 E2 = -0.7717260050e+00
beta-beta T2 = 0.3540194941e-01 E2 = -0.1754497402e+00
ANorm 0.1114114007e+01
E2 -0.1122625485e+01
EUMP2 -0.55262223374150e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -7.2684 7.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7353 -36.7353 -32.5726 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -551.499608256 Eh
Zero-point correction 0.007714 Eh
Thermal correction to Energy 0.012930 Eh
Thermal correction to Enthalpy 0.013874 Eh
Thermal correction to Gibbs Free Energy -0.020113 Eh
Sum of electronic and zero-point Energies -552.614519 Eh
Sum of electronic and thermal Energies -552.609303 Eh
Sum of electronic and thermal Enthalpies -552.608359 Eh
Sum of electronic and thermal Free Energies -552.642346 Eh

alpha-alpha T2 = 0.3540194907e-01 E2 = -0.1754497400e+00
alpha-beta T2 = 0.1704461205e+00 E2 = -0.7717260041e+00
beta-beta T2 = 0.3540194907e-01 E2 = -0.1754497400e+00
ANorm 0.1575595137e+01
E2 -0.1122625484e+01
EUMP2 -0.55262223374026e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -7.2684 7.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7353 -36.7353 -32.5726 0.0000 0.0000 0.0000

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