GENERAL INFO

Title: /vacuum/complexes ohcuch3_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 4 Cu 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -313.158027695 Eh
Zero-point correction 0.045879 Eh
Thermal correction to Energy 0.051634 Eh
Thermal correction to Enthalpy 0.052578 Eh
Thermal correction to Gibbs Free Energy 0.017356 Eh
Sum of electronic and zero-point Energies -313.112149 Eh
Sum of electronic and thermal Energies -313.106394 Eh
Sum of electronic and thermal Enthalpies -313.105450 Eh
Sum of electronic and thermal Free Energies -313.140672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0152 1.2681 0.0000 1.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2794 -30.7364 -32.7624 -4.0561 0.0000 0.0000

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