GENERAL INFO

Title: 000177739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -974.197287436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7263 -4.9449 -0.0077 4.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6347 -68.9802 -79.6500 3.2022 0.0332 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -974.197258336 Eh
Zero-point correction 0.146018 Eh
Thermal correction to Energy 0.156959 Eh
Thermal correction to Enthalpy 0.157903 Eh
Thermal correction to Gibbs Free Energy 0.108713 Eh
Sum of electronic and zero-point Energies -974.051240 Eh
Sum of electronic and thermal Energies -974.040299 Eh
Sum of electronic and thermal Enthalpies -974.039355 Eh
Sum of electronic and thermal Free Energies -974.088545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0914 4.8774 0.0096 4.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3823 -69.3388 -79.6490 -5.5213 -0.0380 -0.0037

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