GENERAL INFO

Title: 000085679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1013.43481964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6855 -1.5369 -0.6685 1.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9091 -85.1950 -82.5629 -5.1709 1.4731 2.6490

JOB |

Energies

Energy Value Units
SCF Done: -1013.43482173 Eh
Zero-point correction 0.175160 Eh
Thermal correction to Energy 0.187956 Eh
Thermal correction to Enthalpy 0.188901 Eh
Thermal correction to Gibbs Free Energy 0.134235 Eh
Sum of electronic and zero-point Energies -1013.259661 Eh
Sum of electronic and thermal Energies -1013.246865 Eh
Sum of electronic and thermal Enthalpies -1013.245921 Eh
Sum of electronic and thermal Free Energies -1013.300587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7896 -1.3574 0.9018 1.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4487 -84.8162 -81.9136 5.9245 0.3185 -2.2626

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