GENERAL INFO

Title: /vacuum/ligands ohb3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 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: -1 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -75.7953702017 Eh
Zero-point correction 0.008318 Eh
Thermal correction to Energy 0.010678 Eh
Thermal correction to Enthalpy 0.011623 Eh
Thermal correction to Gibbs Free Energy -0.007954 Eh
Sum of electronic and zero-point Energies -75.787052 Eh
Sum of electronic and thermal Energies -75.784692 Eh
Sum of electronic and thermal Enthalpies -75.783748 Eh
Sum of electronic and thermal Free Energies -75.803324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9443 1.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5007 -10.5007 -7.9143 0.0000 0.0000 0.0000

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