GENERAL INFO

Title: 000037019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1088.31667679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8501 -1.8234 4.4064 4.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4294 -98.8480 -95.9193 -3.9053 11.6952 -0.7014

JOB |

Energies

Energy Value Units
SCF Done: -1088.31663341 Eh
Zero-point correction 0.162699 Eh
Thermal correction to Energy 0.175808 Eh
Thermal correction to Enthalpy 0.176752 Eh
Thermal correction to Gibbs Free Energy 0.121170 Eh
Sum of electronic and zero-point Energies -1088.153935 Eh
Sum of electronic and thermal Energies -1088.140825 Eh
Sum of electronic and thermal Enthalpies -1088.139881 Eh
Sum of electronic and thermal Free Energies -1088.195463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9713 -0.2473 4.7391 4.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6612 -98.9684 -95.4126 0.3952 13.8806 -0.6871

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