GENERAL INFO

Title: /vacuum/complexes fenilno2k
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 N 1 O 2 K 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -464.466271016 Eh
Zero-point correction 0.090381 Eh
Thermal correction to Energy 0.099396 Eh
Thermal correction to Enthalpy 0.100340 Eh
Thermal correction to Gibbs Free Energy 0.053518 Eh
Sum of electronic and zero-point Energies -464.375890 Eh
Sum of electronic and thermal Energies -464.366875 Eh
Sum of electronic and thermal Enthalpies -464.365931 Eh
Sum of electronic and thermal Free Energies -464.412753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5892 -0.0001 -0.0004 16.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5258 -63.6196 -65.6241 0.0007 0.0022 0.0012

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