GENERAL INFO

Title: 000082588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 N 2 O 1
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: -875.824546880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7750 0.1522 -0.1090 0.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9604 -70.3134 -65.6720 13.7610 -5.9353 -0.3413

JOB |

Energies

Energy Value Units
SCF Done: -875.824531516 Eh
Zero-point correction 0.103796 Eh
Thermal correction to Energy 0.112387 Eh
Thermal correction to Enthalpy 0.113332 Eh
Thermal correction to Gibbs Free Energy 0.068969 Eh
Sum of electronic and zero-point Energies -875.720736 Eh
Sum of electronic and thermal Energies -875.712144 Eh
Sum of electronic and thermal Enthalpies -875.711200 Eh
Sum of electronic and thermal Free Energies -875.755563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7877 -0.1172 0.0370 0.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3498 -71.8588 -66.5055 13.8477 0.0773 -0.0300

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