GENERAL INFO

Title: XeAlF2-triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473005
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: AlF2Xe
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: -768.924006116 Eh

alpha-alpha T2 = 0.3291235309e-01 E2 = -0.1746926708e+00
alpha-beta T2 = 0.1415766000e+00 E2 = -0.7215426122e+00
beta-beta T2 = 0.2944433782e-01 E2 = -0.1603339727e+00
ANorm 0.1097238940e+01
E2 -0.1056569256e+01
EUMP2 -0.76998057537186e+03

Spin

S^2

S**2 before annihilation = 2.0114

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5911 -0.3812 0.0000 1.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7561 -19.1739 -40.6578 6.1530 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -768.924006116 Eh
Zero-point correction 0.004827 Eh
Thermal correction to Energy 0.010443 Eh
Thermal correction to Enthalpy 0.011387 Eh
Thermal correction to Gibbs Free Energy -0.028973 Eh
Sum of electronic and zero-point Energies -769.975749 Eh
Sum of electronic and thermal Energies -769.970132 Eh
Sum of electronic and thermal Enthalpies -769.969188 Eh
Sum of electronic and thermal Free Energies -770.009548 Eh

alpha-alpha T2 = 0.3291235270e-01 E2 = -0.1746926706e+00
alpha-beta T2 = 0.1415765963e+00 E2 = -0.7215426095e+00
beta-beta T2 = 0.2944433605e-01 E2 = -0.1603339706e+00
ANorm 0.1551730186e+01
E2 -0.1056569251e+01
EUMP2 -0.76998057536686e+03

Spin

S^2

S**2 before annihilation = 2.0114

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5911 -0.3812 0.0000 1.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7561 -19.1739 -40.6578 6.1530 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License