GENERAL INFO

Title: XeInF2-triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473029
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2InXe
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -716.151924244 Eh

alpha-alpha T2 = 0.4210678125e-01 E2 = -0.2176081888e+00
alpha-beta T2 = 0.1734596970e+00 E2 = -0.8492628399e+00
beta-beta T2 = 0.3918750773e-01 E2 = -0.1982031916e+00
ANorm 0.1120158018e+01
E2 -0.1265074220e+01
EUMP2 -0.71741699846385e+03

Spin

S^2

S**2 before annihilation = 2.0188

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7670 1.8705 0.0000 2.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2692 -59.4877 -50.4040 -8.0890 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -716.151924244 Eh
Zero-point correction 0.003614 Eh
Thermal correction to Energy 0.009618 Eh
Thermal correction to Enthalpy 0.010562 Eh
Thermal correction to Gibbs Free Energy -0.031850 Eh
Sum of electronic and zero-point Energies -717.413384 Eh
Sum of electronic and thermal Energies -717.407381 Eh
Sum of electronic and thermal Enthalpies -717.406437 Eh
Sum of electronic and thermal Free Energies -717.448848 Eh

alpha-alpha T2 = 0.4210678184e-01 E2 = -0.2176081898e+00
alpha-beta T2 = 0.1734596962e+00 E2 = -0.8492628396e+00
beta-beta T2 = 0.3918750650e-01 E2 = -0.1982031898e+00
ANorm 0.1584142661e+01
E2 -0.1265074219e+01
EUMP2 -0.71741699846279e+03

Spin

S^2

S**2 before annihilation = 2.0188

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7670 1.8705 0.0000 2.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2692 -59.4877 -50.4040 -8.0890 0.0000 -0.0000

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