GENERAL INFO

Title: /vacuum/ligands h2ob3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 O 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: 0 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -76.4212295048 Eh
Zero-point correction 0.021064 Eh
Thermal correction to Energy 0.023899 Eh
Thermal correction to Enthalpy 0.024843 Eh
Thermal correction to Gibbs Free Energy 0.003403 Eh
Sum of electronic and zero-point Energies -76.400166 Eh
Sum of electronic and thermal Energies -76.397331 Eh
Sum of electronic and thermal Enthalpies -76.396387 Eh
Sum of electronic and thermal Free Energies -76.417827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.2509 2.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9512 -4.3447 -6.5392 0.0000 0.0000 0.0000

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