GENERAL INFO

Title: Xe2BF2-triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472999
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: BF2Xe2
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -879.922390071 Eh

alpha-alpha T2 = 0.5160486385e-01 E2 = -0.2778289241e+00
alpha-beta T2 = 0.2150421968e+00 E2 = -0.1066178649e+01
beta-beta T2 = 0.4866508325e-01 E2 = -0.2612372673e+00
ANorm 0.1146870587e+01
E2 -0.1605244840e+01
EUMP2 -0.88152763491126e+03

Spin

S^2

S**2 before annihilation = 2.0201

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2887 0.2364 0.0156 2.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2118 -48.3680 -62.6534 -2.4160 -0.1325 0.0413

JOB |

Energies

Energy Value Units
SCF Done: -879.922390071 Eh
Zero-point correction 0.007809 Eh
Thermal correction to Energy 0.015800 Eh
Thermal correction to Enthalpy 0.016744 Eh
Thermal correction to Gibbs Free Energy -0.034409 Eh
Sum of electronic and zero-point Energies -881.519826 Eh
Sum of electronic and thermal Energies -881.511835 Eh
Sum of electronic and thermal Enthalpies -881.510891 Eh
Sum of electronic and thermal Free Energies -881.562044 Eh

alpha-alpha T2 = 0.5160486407e-01 E2 = -0.2778289244e+00
alpha-beta T2 = 0.2150421978e+00 E2 = -0.1066178650e+01
beta-beta T2 = 0.4866508346e-01 E2 = -0.2612372676e+00
ANorm 0.1621919940e+01
E2 -0.1605244842e+01
EUMP2 -0.88152763491315e+03

Spin

S^2

S**2 before annihilation = 2.0201

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2887 0.2364 0.0156 2.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2118 -48.3680 -62.6534 -2.4160 -0.1325 0.0413

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