GENERAL INFO

Title: 2c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472996
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -879.708644337 Eh

alpha-alpha T2 = 0.5447430115e-01 E2 = -0.2744570963e+00
alpha-beta T2 = 0.2837302844e+00 E2 = -0.1126447159e+01
beta-beta T2 = 0.5447430115e-01 E2 = -0.2744570963e+00
ANorm 0.1180118166e+01
E2 -0.1675361351e+01
EUMP2 -0.88138400568853e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.4614 2.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0298 -64.0298 -36.6058 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -879.708644337 Eh
Zero-point correction 0.005362 Eh
Thermal correction to Energy 0.014290 Eh
Thermal correction to Enthalpy 0.015234 Eh
Thermal correction to Gibbs Free Energy -0.034049 Eh
Sum of electronic and zero-point Energies -881.378643 Eh
Sum of electronic and thermal Energies -881.369715 Eh
Sum of electronic and thermal Enthalpies -881.368771 Eh
Sum of electronic and thermal Free Energies -881.418055 Eh

alpha-alpha T2 = 0.5447430137e-01 E2 = -0.2744570970e+00
alpha-beta T2 = 0.2837302898e+00 E2 = -0.1126447163e+01
beta-beta T2 = 0.5447430137e-01 E2 = -0.2744570970e+00
ANorm 0.1668939120e+01
E2 -0.1675361357e+01
EUMP2 -0.88138400569396e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.4614 2.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0298 -64.0298 -36.6058 0.0000 0.0000 0.0000

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