GENERAL INFO

Title: 1d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472991
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -551.439409243 Eh

alpha-alpha T2 = 0.3177235924e-01 E2 = -0.1684019175e+00
alpha-beta T2 = 0.1701301784e+00 E2 = -0.7625160387e+00
beta-beta T2 = 0.3177235924e-01 E2 = -0.1684019175e+00
ANorm 0.1110709186e+01
E2 -0.1099319874e+01
EUMP2 -0.55253872911676e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 6.5814 6.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6954 -37.6954 -35.1485 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -551.439409243 Eh
Zero-point correction 0.004958 Eh
Thermal correction to Energy 0.011789 Eh
Thermal correction to Enthalpy 0.012733 Eh
Thermal correction to Gibbs Free Energy -0.029856 Eh
Sum of electronic and zero-point Energies -552.533771 Eh
Sum of electronic and thermal Energies -552.526940 Eh
Sum of electronic and thermal Enthalpies -552.525996 Eh
Sum of electronic and thermal Free Energies -552.568585 Eh

alpha-alpha T2 = 0.3177236120e-01 E2 = -0.1684019206e+00
alpha-beta T2 = 0.1701301857e+00 E2 = -0.7625160475e+00
beta-beta T2 = 0.3177236120e-01 E2 = -0.1684019206e+00
ANorm 0.1570780002e+01
E2 -0.1099319889e+01
EUMP2 -0.55253872913161e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 6.5814 6.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6954 -37.6954 -35.1485 0.0000 0.0000 0.0000

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