GENERAL INFO

Title: 000101479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -938.307274467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9789 -2.0099 -0.3965 2.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9832 -78.7598 -80.2947 -0.0494 1.0870 -0.1256

JOB |

Energies

Energy Value Units
SCF Done: -938.307222169 Eh
Zero-point correction 0.171250 Eh
Thermal correction to Energy 0.182837 Eh
Thermal correction to Enthalpy 0.183781 Eh
Thermal correction to Gibbs Free Energy 0.132379 Eh
Sum of electronic and zero-point Energies -938.135973 Eh
Sum of electronic and thermal Energies -938.124385 Eh
Sum of electronic and thermal Enthalpies -938.123441 Eh
Sum of electronic and thermal Free Energies -938.174844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3735 2.2394 0.0220 2.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2144 -79.4236 -80.3563 2.9973 -0.0689 0.0076

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