GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473000
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: AlF2Xe
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: -769.048416060 Eh

alpha-alpha T2 = 0.3326254474e-01 E2 = -0.1717555596e+00
alpha-beta T2 = 0.1518887991e+00 E2 = -0.7425199151e+00
beta-beta T2 = 0.3326254474e-01 E2 = -0.1717555596e+00
ANorm 0.1103817869e+01
E2 -0.1086031034e+01
EUMP2 -0.77013444709389e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0455 -0.0000 0.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9460 -33.2229 -39.4264 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -769.048416060 Eh
Zero-point correction 0.006001 Eh
Thermal correction to Energy 0.011272 Eh
Thermal correction to Enthalpy 0.012216 Eh
Thermal correction to Gibbs Free Energy -0.025511 Eh
Sum of electronic and zero-point Energies -770.128446 Eh
Sum of electronic and thermal Energies -770.123176 Eh
Sum of electronic and thermal Enthalpies -770.122231 Eh
Sum of electronic and thermal Free Energies -770.159959 Eh

alpha-alpha T2 = 0.3326254597e-01 E2 = -0.1717555609e+00
alpha-beta T2 = 0.1518888047e+00 E2 = -0.7425199200e+00
beta-beta T2 = 0.3326254597e-01 E2 = -0.1717555609e+00
ANorm 0.1561034206e+01
E2 -0.1086031042e+01
EUMP2 -0.77013444710136e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0455 -0.0000 0.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9460 -33.2229 -39.4264 -0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License