GENERAL INFO

Title: /vacuum/metal_frag cuch3b3lyp_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -237.249442909 Eh
Zero-point correction 0.034975 Eh
Thermal correction to Energy 0.038260 Eh
Thermal correction to Enthalpy 0.039204 Eh
Thermal correction to Gibbs Free Energy 0.010340 Eh
Sum of electronic and zero-point Energies -237.214467 Eh
Sum of electronic and thermal Energies -237.211183 Eh
Sum of electronic and thermal Enthalpies -237.210239 Eh
Sum of electronic and thermal Free Energies -237.239103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.5176 0.0000 1.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0667 -19.3031 -21.0656 -0.0006 0.0000 0.0000

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