GENERAL INFO

Title: /vacuum/metal_frag kb3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: K 1
Calculation type: Single point TS
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 OH NOp 48

JOB |

Energies

Energy Value Units
SCF Done: -28.1499548899 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.015176 Eh
Sum of electronic and zero-point Energies -28.149955 Eh
Sum of electronic and thermal Energies -28.148539 Eh
Sum of electronic and thermal Enthalpies -28.147594 Eh
Sum of electronic and thermal Free Energies -28.165131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.1582 -8.1582 -8.1582 0.0000 0.0000 0.0000

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