GENERAL INFO

Title: 000032234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -1068.44454040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5680 -2.4542 -2.4498 7.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1169 -90.8326 -97.4254 11.7160 -4.1859 -3.3895

JOB |

Energies

Energy Value Units
SCF Done: -1068.44450199 Eh
Zero-point correction 0.175676 Eh
Thermal correction to Energy 0.188737 Eh
Thermal correction to Enthalpy 0.189681 Eh
Thermal correction to Gibbs Free Energy 0.132654 Eh
Sum of electronic and zero-point Energies -1068.268826 Eh
Sum of electronic and thermal Energies -1068.255765 Eh
Sum of electronic and thermal Enthalpies -1068.254821 Eh
Sum of electronic and thermal Free Energies -1068.311848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2054 -2.9978 -2.7698 7.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6989 -85.6066 -98.8540 11.3633 -3.8169 -2.4588

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