GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472988
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -551.734344655 Eh

alpha-alpha T2 = 0.3359002848e-01 E2 = -0.1747781139e+00
alpha-beta T2 = 0.1528055320e+00 E2 = -0.7552255428e+00
beta-beta T2 = 0.3359002848e-01 E2 = -0.1747781139e+00
ANorm 0.1104529578e+01
E2 -0.1104781771e+01
EUMP2 -0.55283912642602e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.1477 0.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3498 -39.2192 -29.5437 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -551.734344655 Eh
Zero-point correction 0.009897 Eh
Thermal correction to Energy 0.014189 Eh
Thermal correction to Enthalpy 0.015133 Eh
Thermal correction to Gibbs Free Energy -0.018957 Eh
Sum of electronic and zero-point Energies -552.829229 Eh
Sum of electronic and thermal Energies -552.824938 Eh
Sum of electronic and thermal Enthalpies -552.823993 Eh
Sum of electronic and thermal Free Energies -552.858084 Eh

alpha-alpha T2 = 0.3359002864e-01 E2 = -0.1747781142e+00
alpha-beta T2 = 0.1528055328e+00 E2 = -0.7552255442e+00
beta-beta T2 = 0.3359002864e-01 E2 = -0.1747781142e+00
ANorm 0.1562040710e+01
E2 -0.1104781773e+01
EUMP2 -0.55283912642810e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1477 0.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3498 -39.2192 -29.5437 -0.0000 -0.0000 0.0000

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