GENERAL INFO

Title: 000030967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2 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: -993.596051014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5340 -2.7461 -0.1219 3.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7018 -78.5320 -87.6012 18.6312 0.7701 0.3399

JOB |

Energies

Energy Value Units
SCF Done: -993.596030554 Eh
Zero-point correction 0.186836 Eh
Thermal correction to Energy 0.200446 Eh
Thermal correction to Enthalpy 0.201391 Eh
Thermal correction to Gibbs Free Energy 0.145676 Eh
Sum of electronic and zero-point Energies -993.409195 Eh
Sum of electronic and thermal Energies -993.395584 Eh
Sum of electronic and thermal Enthalpies -993.394640 Eh
Sum of electronic and thermal Free Energies -993.450354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3826 -2.8808 0.0245 3.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6230 -77.4594 -87.6135 -19.1188 0.1001 -0.0093

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