GENERAL INFO

Title: XeBF2-triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472993
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: BF2Xe
Calculation type: Geometry optimization Minimum
Method(s): UMP2-FC
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 3

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -551.605719951 Eh

alpha-alpha T2 = 0.3333308449e-01 E2 = -0.1776494009e+00
alpha-beta T2 = 0.1395062382e+00 E2 = -0.7262892095e+00
beta-beta T2 = 0.2786796526e-01 E2 = -0.1585567408e+00
ANorm 0.1095767899e+01
E2 -0.1062495351e+01
EUMP2 -0.55266821530179e+03

Spin

S^2

S**2 before annihilation = 2.0113

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8828 3.3232 0.0000 3.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4076 -26.2449 -36.6526 -2.3402 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -551.605719951 Eh
Zero-point correction 0.007345 Eh
Thermal correction to Energy 0.012805 Eh
Thermal correction to Enthalpy 0.013750 Eh
Thermal correction to Gibbs Free Energy -0.025668 Eh
Sum of electronic and zero-point Energies -552.660870 Eh
Sum of electronic and thermal Energies -552.655410 Eh
Sum of electronic and thermal Enthalpies -552.654466 Eh
Sum of electronic and thermal Free Energies -552.693883 Eh

alpha-alpha T2 = 0.3333308477e-01 E2 = -0.1776494014e+00
alpha-beta T2 = 0.1395062384e+00 E2 = -0.7262892098e+00
beta-beta T2 = 0.2786796520e-01 E2 = -0.1585567407e+00
ANorm 0.1549649824e+01
E2 -0.1062495352e+01
EUMP2 -0.55266821530250e+03

Spin

S^2

S**2 before annihilation = 2.0113

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8828 3.3232 0.0000 3.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4076 -26.2449 -36.6526 -2.3402 0.0000 0.0000

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