GENERAL INFO

Title: /vacuum/complexes h2k
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 K 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -29.3114281812 Eh
Zero-point correction 0.014154 Eh
Thermal correction to Energy 0.017142 Eh
Thermal correction to Enthalpy 0.018086 Eh
Thermal correction to Gibbs Free Energy -0.006073 Eh
Sum of electronic and zero-point Energies -29.297274 Eh
Sum of electronic and thermal Energies -29.294287 Eh
Sum of electronic and thermal Enthalpies -29.293342 Eh
Sum of electronic and thermal Free Energies -29.317502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.8624 0.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.1508 -9.7417 -9.7131 0.0000 0.0000 0.0000

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