GENERAL INFO

Title: XeGaF2-triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473017
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2GaXe
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: -2450.19282357 Eh

alpha-alpha T2 = 0.3808098687e-01 E2 = -0.2023448594e+00
alpha-beta T2 = 0.1610930991e+00 E2 = -0.8138442471e+00
beta-beta T2 = 0.3519655225e-01 E2 = -0.1856908647e+00
ANorm 0.1111022339e+01
E2 -0.1201879971e+01
EUMP2 -0.24513947035393e+04

Spin

S^2

S**2 before annihilation = 2.0150

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6404 1.3187 -0.0000 1.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2136 -41.5428 -44.5407 16.5505 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2450.19282357 Eh
Zero-point correction 0.004076 Eh
Thermal correction to Energy 0.009896 Eh
Thermal correction to Enthalpy 0.010840 Eh
Thermal correction to Gibbs Free Energy -0.030478 Eh
Sum of electronic and zero-point Energies -2451.390628 Eh
Sum of electronic and thermal Energies -2451.384807 Eh
Sum of electronic and thermal Enthalpies -2451.383863 Eh
Sum of electronic and thermal Free Energies -2451.425182 Eh

alpha-alpha T2 = 0.3808098687e-01 E2 = -0.2023448597e+00
alpha-beta T2 = 0.1610930982e+00 E2 = -0.8138442473e+00
beta-beta T2 = 0.3519655127e-01 E2 = -0.1856908636e+00
ANorm 0.1571222859e+01
E2 -0.1201879971e+01
EUMP2 -0.24513947035387e+04

Spin

S^2

S**2 before annihilation = 2.0150

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6404 1.3187 0.0000 1.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2136 -41.5428 -44.5407 16.5505 0.0000 0.0000

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