GENERAL INFO

Title: 1d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473038
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2TlXe
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -698.330104501 Eh

alpha-alpha T2 = 0.5334995578e-01 E2 = -0.2479697114e+00
alpha-beta T2 = 0.2633849753e+00 E2 = -0.1029958713e+01
beta-beta T2 = 0.5334995578e-01 E2 = -0.2479697114e+00
ANorm 0.1170506252e+01
E2 -0.1525898135e+01
EUMP2 -0.69985600263688e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2445 0.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3529 -55.3529 0.8538 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -698.330104501 Eh
Zero-point correction 0.003553 Eh
Thermal correction to Energy 0.010008 Eh
Thermal correction to Enthalpy 0.010952 Eh
Thermal correction to Gibbs Free Energy -0.030333 Eh
Sum of electronic and zero-point Energies -699.852450 Eh
Sum of electronic and thermal Energies -699.845995 Eh
Sum of electronic and thermal Enthalpies -699.845050 Eh
Sum of electronic and thermal Free Energies -699.886336 Eh

alpha-alpha T2 = 0.5334995531e-01 E2 = -0.2479697107e+00
alpha-beta T2 = 0.2633849715e+00 E2 = -0.1029958709e+01
beta-beta T2 = 0.5334995531e-01 E2 = -0.2479697107e+00
ANorm 0.1655345814e+01
E2 -0.1525898130e+01
EUMP2 -0.69985600263185e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2445 0.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3529 -55.3529 0.8538 0.0000 0.0000 0.0000

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