GENERAL INFO

Title: 000114302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 1 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: -897.830432730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7744 -0.2858 0.0004 1.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0502 -68.2470 -72.0658 6.8570 -0.0018 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -897.830444685 Eh
Zero-point correction 0.120285 Eh
Thermal correction to Energy 0.129393 Eh
Thermal correction to Enthalpy 0.130338 Eh
Thermal correction to Gibbs Free Energy 0.085494 Eh
Sum of electronic and zero-point Energies -897.710160 Eh
Sum of electronic and thermal Energies -897.701051 Eh
Sum of electronic and thermal Enthalpies -897.700107 Eh
Sum of electronic and thermal Free Energies -897.744951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7584 -0.3715 0.0004 1.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4191 -67.6599 -72.0660 6.8728 -0.0017 -0.0011

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