GENERAL INFO

Title: 2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472995
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: -880.032976122 Eh

alpha-alpha T2 = 0.5146849175e-01 E2 = -0.2733915831e+00
alpha-beta T2 = 0.2238806326e+00 E2 = -0.1087767681e+01
beta-beta T2 = 0.5146849175e-01 E2 = -0.2733915831e+00
ANorm 0.1151875695e+01
E2 -0.1634550847e+01
EUMP2 -0.88166752696860e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -7.6665 7.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6812 -65.6355 -35.0848 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -880.032976122 Eh
Zero-point correction 0.010104 Eh
Thermal correction to Energy 0.017031 Eh
Thermal correction to Enthalpy 0.017975 Eh
Thermal correction to Gibbs Free Energy -0.027537 Eh
Sum of electronic and zero-point Energies -881.657423 Eh
Sum of electronic and thermal Energies -881.650496 Eh
Sum of electronic and thermal Enthalpies -881.649552 Eh
Sum of electronic and thermal Free Energies -881.695064 Eh

alpha-alpha T2 = 0.5146849190e-01 E2 = -0.2733915833e+00
alpha-beta T2 = 0.2238806338e+00 E2 = -0.1087767682e+01
beta-beta T2 = 0.5146849190e-01 E2 = -0.2733915833e+00
ANorm 0.1628998231e+01
E2 -0.1634550848e+01
EUMP2 -0.88166752697015e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -7.6665 7.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6812 -65.6355 -35.0848 -0.0000 -0.0000 -0.0000

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