GENERAL INFO

Title: /vacuum/complexes fenilcuch3_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 8 Cu 1
Calculation type: Single point Structure
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: -468.973231284 Eh
Zero-point correction 0.122673 Eh
Thermal correction to Energy 0.131588 Eh
Thermal correction to Enthalpy 0.132532 Eh
Thermal correction to Gibbs Free Energy 0.087008 Eh
Sum of electronic and zero-point Energies -468.850559 Eh
Sum of electronic and thermal Energies -468.841643 Eh
Sum of electronic and thermal Enthalpies -468.840699 Eh
Sum of electronic and thermal Free Energies -468.886223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4362 -0.0002 0.0003 4.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5639 -61.3888 -65.8258 -0.0026 0.0000 0.0007

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