GENERAL INFO

Title: 000088974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -937.097600263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2181 4.6090 0.1385 4.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8544 -71.0008 -78.5360 12.4735 -0.2588 0.9404

JOB |

Energies

Energy Value Units
SCF Done: -937.097586617 Eh
Zero-point correction 0.150548 Eh
Thermal correction to Energy 0.160506 Eh
Thermal correction to Enthalpy 0.161450 Eh
Thermal correction to Gibbs Free Energy 0.114783 Eh
Sum of electronic and zero-point Energies -936.947038 Eh
Sum of electronic and thermal Energies -936.937081 Eh
Sum of electronic and thermal Enthalpies -936.936137 Eh
Sum of electronic and thermal Free Energies -936.982803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1032 -4.6385 -0.1140 4.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7122 -70.9753 -78.5333 -13.7430 0.2255 0.7702

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