GENERAL INFO

Title: /vacuum/complexes xesnme3_newfix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Sn 1 Xe 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -138.407977504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4380 0.0005 -0.0003 2.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8240 -48.3447 -48.3474 -0.0006 -0.0013 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -138.407977504 Eh
Zero-point correction 0.109776 Eh
Thermal correction to Energy 0.120367 Eh
Thermal correction to Enthalpy 0.121311 Eh
Thermal correction to Gibbs Free Energy 0.070175 Eh
Sum of electronic and zero-point Energies -138.298201 Eh
Sum of electronic and thermal Energies -138.287610 Eh
Sum of electronic and thermal Enthalpies -138.286666 Eh
Sum of electronic and thermal Free Energies -138.337802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4380 0.0005 -0.0003 2.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8240 -48.3447 -48.3474 -0.0006 -0.0013 -0.0013

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