GENERAL INFO

Title: OH_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451581
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: HO
Calculation type: Geometry optimization Minimum
Method: DFT ( TPSS )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
O1 H2 0.970326

Solvation input

CPCM Dielectric -0.14268627453502Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
H 1.3200

Total SCF energy

Value Units
Total Energy -75.95304493712675 Eh
Nuclear Repulsion 4.35655123037533 Eh
Electronic Energy -80.16690989296706 Eh
One Electron Energy -116.78933902312204 Eh
Two Electron Energy 36.62242913015498 Eh
Potential Energy -151.63693831823102 Eh
Kinetic Energy 75.68389338110427 Eh
Virial Ratio 2.00355625938358

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000000 -0.000000000 -0.000000000
y 0.000000000 0.000000000 0.000000000
z 0.855531090 -0.206507705 0.649023385
μ [Debye] 1.649686341

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -75.95304494 Eh
Dispersion correction -0.00017889 Eh
Final Single Point Energy -75.95322553 Eh
CPCM Dielectric -0.14268627 Eh
Nuclear Repulsion 4.35655123 Eh
Zero point vibrational energy 0.00834471 Eh
<S^2> 0 (expected value: 0)
Total enthalpy -75.94157616 Eh
Electronic entropy 0 Eh
Vibrational entropy 0 Eh
Rotational entropy 0.00320609 Eh
Translational entropy 0.01636225 Eh
Final entropy 0.01956834 Eh
Final Gibbs free energy -75.9611445 Eh

Report data Creative Commons License
This HTML file Creative Commons License