GENERAL INFO

Title: /vacuum/complexes fenilno2incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Cl 2 In 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1358.56552428 Eh
Zero-point correction 0.095224 Eh
Thermal correction to Energy 0.107550 Eh
Thermal correction to Enthalpy 0.108494 Eh
Thermal correction to Gibbs Free Energy 0.051913 Eh
Sum of electronic and zero-point Energies -1358.470300 Eh
Sum of electronic and thermal Energies -1358.457974 Eh
Sum of electronic and thermal Enthalpies -1358.457030 Eh
Sum of electronic and thermal Free Energies -1358.513611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2194 -0.0007 0.0001 1.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8762 -94.2163 -87.1886 -0.0005 0.0001 -0.0004

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