GENERAL INFO

Title: /vacuum/complexes fenilno2cuch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 7 Cu 1 N 1 O 2
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: -673.509135862 Eh
Zero-point correction 0.125752 Eh
Thermal correction to Energy 0.137158 Eh
Thermal correction to Enthalpy 0.138103 Eh
Thermal correction to Gibbs Free Energy 0.085570 Eh
Sum of electronic and zero-point Energies -673.383384 Eh
Sum of electronic and thermal Energies -673.371978 Eh
Sum of electronic and thermal Enthalpies -673.371033 Eh
Sum of electronic and thermal Free Energies -673.423566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2671 -0.0073 0.0000 2.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7503 -77.1378 -78.1694 -0.0221 0.0000 0.0001

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