GENERAL INFO

Title: 000075980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 2 N 1 O 2
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: -1508.37886917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7639 -1.5590 0.0003 4.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1069 -82.9774 -105.8347 8.7440 -0.0011 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1508.37887089 Eh
Zero-point correction 0.126327 Eh
Thermal correction to Energy 0.137916 Eh
Thermal correction to Enthalpy 0.138860 Eh
Thermal correction to Gibbs Free Energy 0.087917 Eh
Sum of electronic and zero-point Energies -1508.252544 Eh
Sum of electronic and thermal Energies -1508.240955 Eh
Sum of electronic and thermal Enthalpies -1508.240010 Eh
Sum of electronic and thermal Free Energies -1508.290953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9852 0.8497 -0.0003 4.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1977 -80.4553 -105.8350 -2.7215 0.0009 -0.0022

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