GENERAL INFO

Title: /vacuum/complexes cchcuch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 Cu 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -314.080921900 Eh
Zero-point correction 0.051524 Eh
Thermal correction to Energy 0.057844 Eh
Thermal correction to Enthalpy 0.058788 Eh
Thermal correction to Gibbs Free Energy 0.022500 Eh
Sum of electronic and zero-point Energies -314.029398 Eh
Sum of electronic and thermal Energies -314.023078 Eh
Sum of electronic and thermal Enthalpies -314.022134 Eh
Sum of electronic and thermal Free Energies -314.058422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.3121 0.0000 0.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0438 -56.0720 -39.0442 0.0189 0.0000 0.0000

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