GENERAL INFO

Title: /vacuum/complexes nchk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 1 N 1 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -121.606338329 Eh
Zero-point correction 0.017447 Eh
Thermal correction to Energy 0.021959 Eh
Thermal correction to Enthalpy 0.022903 Eh
Thermal correction to Gibbs Free Energy -0.007912 Eh
Sum of electronic and zero-point Energies -121.588891 Eh
Sum of electronic and thermal Energies -121.584379 Eh
Sum of electronic and thermal Enthalpies -121.583435 Eh
Sum of electronic and thermal Free Energies -121.614250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.6118 2.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9251 -19.9251 9.0425 0.0000 0.0000 0.0000

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