GENERAL INFO

Title: 000026739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1127.56312017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6376 0.2138 0.0058 1.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3595 -113.0328 -101.7152 4.7396 2.0697 -2.4836

JOB |

Energies

Energy Value Units
SCF Done: -1127.56312023 Eh
Zero-point correction 0.189479 Eh
Thermal correction to Energy 0.205134 Eh
Thermal correction to Enthalpy 0.206078 Eh
Thermal correction to Gibbs Free Energy 0.144140 Eh
Sum of electronic and zero-point Energies -1127.373641 Eh
Sum of electronic and thermal Energies -1127.357986 Eh
Sum of electronic and thermal Enthalpies -1127.357042 Eh
Sum of electronic and thermal Free Energies -1127.418980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6514 -0.0024 -0.0070 1.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5756 -111.5230 -101.2254 11.3154 0.0024 -0.1664

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