GENERAL INFO

Title: 2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472994
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: BF2Xe2
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -880.026866339 Eh

alpha-alpha T2 = 0.5249418168e-01 E2 = -0.2757778668e+00
alpha-beta T2 = 0.2268152979e+00 E2 = -0.1093422095e+01
beta-beta T2 = 0.5249418168e-01 E2 = -0.2757778668e+00
ANorm 0.1154037981e+01
E2 -0.1644977828e+01
EUMP2 -0.88167184416786e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.3529 0.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1992 -65.5347 -60.8284 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -880.026866339 Eh
Zero-point correction 0.009683 Eh
Thermal correction to Energy 0.016447 Eh
Thermal correction to Enthalpy 0.017392 Eh
Thermal correction to Gibbs Free Energy -0.025072 Eh
Sum of electronic and zero-point Energies -881.662162 Eh
Sum of electronic and thermal Energies -881.655397 Eh
Sum of electronic and thermal Enthalpies -881.654453 Eh
Sum of electronic and thermal Free Energies -881.696916 Eh

alpha-alpha T2 = 0.5249418211e-01 E2 = -0.2757778674e+00
alpha-beta T2 = 0.2268152998e+00 E2 = -0.1093422097e+01
beta-beta T2 = 0.5249418211e-01 E2 = -0.2757778674e+00
ANorm 0.1632056166e+01
E2 -0.1644977832e+01
EUMP2 -0.88167184417131e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.3529 0.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1992 -65.5347 -60.8284 -0.0000 0.0000 -0.0000

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