GENERAL INFO

Title: 2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472998
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -879.744389347 Eh

alpha-alpha T2 = 0.4968630389e-01 E2 = -0.2673691474e+00
alpha-beta T2 = 0.2408275012e+00 E2 = -0.1095290969e+01
beta-beta T2 = 0.4968630389e-01 E2 = -0.2673691474e+00
ANorm 0.1157670121e+01
E2 -0.1630029264e+01
EUMP2 -0.88137441861043e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5187 6.1872 -0.0000 6.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4883 -49.7232 -63.9596 3.5287 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -879.744389347 Eh
Zero-point correction 0.005239 Eh
Thermal correction to Energy 0.013823 Eh
Thermal correction to Enthalpy 0.014767 Eh
Thermal correction to Gibbs Free Energy -0.035838 Eh
Sum of electronic and zero-point Energies -881.369180 Eh
Sum of electronic and thermal Energies -881.360596 Eh
Sum of electronic and thermal Enthalpies -881.359651 Eh
Sum of electronic and thermal Free Energies -881.410257 Eh

alpha-alpha T2 = 0.4968630404e-01 E2 = -0.2673691476e+00
alpha-beta T2 = 0.2408275017e+00 E2 = -0.1095290969e+01
beta-beta T2 = 0.4968630404e-01 E2 = -0.2673691476e+00
ANorm 0.1637192786e+01
E2 -0.1630029264e+01
EUMP2 -0.88137441861128e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5187 6.1872 -0.0000 6.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4883 -49.7232 -63.9596 3.5287 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License