GENERAL INFO

Title: 000144410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -939.439733984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2528 -2.6224 -0.2982 2.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1929 -79.4014 -81.4006 2.1373 -3.9348 1.6236

JOB |

Energies

Energy Value Units
SCF Done: -939.439739712 Eh
Zero-point correction 0.192921 Eh
Thermal correction to Energy 0.205446 Eh
Thermal correction to Enthalpy 0.206390 Eh
Thermal correction to Gibbs Free Energy 0.152463 Eh
Sum of electronic and zero-point Energies -939.246819 Eh
Sum of electronic and thermal Energies -939.234294 Eh
Sum of electronic and thermal Enthalpies -939.233350 Eh
Sum of electronic and thermal Free Energies -939.287277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5246 -2.3505 -0.8290 2.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9880 -77.9100 -80.6398 4.2228 -3.5612 1.8431

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