GENERAL INFO

Title: 000170222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 2 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1469.37424289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3618 -0.3414 0.0637 3.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8144 -95.1970 -87.7905 -1.3524 -0.1033 0.3901

JOB |

Energies

Energy Value Units
SCF Done: -1469.37420330 Eh
Zero-point correction 0.111566 Eh
Thermal correction to Energy 0.123674 Eh
Thermal correction to Enthalpy 0.124618 Eh
Thermal correction to Gibbs Free Energy 0.072311 Eh
Sum of electronic and zero-point Energies -1469.262638 Eh
Sum of electronic and thermal Energies -1469.250529 Eh
Sum of electronic and thermal Enthalpies -1469.249585 Eh
Sum of electronic and thermal Free Energies -1469.301892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3779 0.1146 0.0004 3.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5663 -95.5466 -87.7667 1.1907 -0.0050 -0.0005

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