GENERAL INFO

Title: 2d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472997
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: -879.793844776 Eh

alpha-alpha T2 = 0.5521833740e-01 E2 = -0.2779334443e+00
alpha-beta T2 = 0.2455355375e+00 E2 = -0.1113121285e+01
beta-beta T2 = 0.5521833740e-01 E2 = -0.2779334443e+00
ANorm 0.1164462199e+01
E2 -0.1668988174e+01
EUMP2 -0.88146283295028e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2884 3.4756 -0.0000 6.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5182 -65.7026 -62.2719 -7.8857 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -879.793844776 Eh
Zero-point correction 0.008284 Eh
Thermal correction to Energy 0.015197 Eh
Thermal correction to Enthalpy 0.016141 Eh
Thermal correction to Gibbs Free Energy -0.027290 Eh
Sum of electronic and zero-point Energies -881.454549 Eh
Sum of electronic and thermal Energies -881.447636 Eh
Sum of electronic and thermal Enthalpies -881.446692 Eh
Sum of electronic and thermal Free Energies -881.490123 Eh

alpha-alpha T2 = 0.5521833616e-01 E2 = -0.2779334429e+00
alpha-beta T2 = 0.2455355335e+00 E2 = -0.1113121280e+01
beta-beta T2 = 0.5521833616e-01 E2 = -0.2779334429e+00
ANorm 0.1646798230e+01
E2 -0.1668988166e+01
EUMP2 -0.88146283294241e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2884 3.4756 0.0000 6.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5182 -65.7026 -62.2719 -7.8857 -0.0000 -0.0000

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