GENERAL INFO

Title: /vacuum/complexes h2k_new
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 K 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -29.3280635673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.4878 1.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2218 -9.7976 -9.1877 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -29.3280635673 Eh
Zero-point correction 0.010875 Eh
Thermal correction to Energy 0.014869 Eh
Thermal correction to Enthalpy 0.015813 Eh
Thermal correction to Gibbs Free Energy -0.011162 Eh
Sum of electronic and zero-point Energies -29.317189 Eh
Sum of electronic and thermal Energies -29.313195 Eh
Sum of electronic and thermal Enthalpies -29.312250 Eh
Sum of electronic and thermal Free Energies -29.339226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.4878 1.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2218 -9.7976 -9.1877 0.0000 0.0000 0.0000

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