GENERAL INFO

Title: 000146341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 1 N 2 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: -1218.45370802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9603 2.7348 -0.0005 4.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5573 -106.9346 -116.9416 18.1165 0.0004 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1218.45368691 Eh
Zero-point correction 0.169660 Eh
Thermal correction to Energy 0.182551 Eh
Thermal correction to Enthalpy 0.183495 Eh
Thermal correction to Gibbs Free Energy 0.129999 Eh
Sum of electronic and zero-point Energies -1218.284027 Eh
Sum of electronic and thermal Energies -1218.271136 Eh
Sum of electronic and thermal Enthalpies -1218.270191 Eh
Sum of electronic and thermal Free Energies -1218.323688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0562 2.6270 -0.0005 4.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2874 -104.3669 -116.9410 17.5324 0.0004 0.0025

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