GENERAL INFO

Title: 000022613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 1 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: -1126.32473545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2422 -0.0003 0.0005 4.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5624 -87.9566 -100.8043 -0.0044 0.0057 -1.9505

JOB |

Energies

Energy Value Units
SCF Done: -1126.32473568 Eh
Zero-point correction 0.169971 Eh
Thermal correction to Energy 0.183004 Eh
Thermal correction to Enthalpy 0.183948 Eh
Thermal correction to Gibbs Free Energy 0.128710 Eh
Sum of electronic and zero-point Energies -1126.154765 Eh
Sum of electronic and thermal Energies -1126.141732 Eh
Sum of electronic and thermal Enthalpies -1126.140787 Eh
Sum of electronic and thermal Free Energies -1126.196026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2422 0.0000 0.0001 4.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9490 -87.9518 -100.8092 -0.0001 0.0007 -1.9344

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