GENERAL INFO

Title: 000165334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1052.69181214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3328 -1.2798 2.2021 2.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8080 -87.4624 -86.5535 -4.3832 4.9496 4.0506

JOB |

Energies

Energy Value Units
SCF Done: -1052.69179867 Eh
Zero-point correction 0.201575 Eh
Thermal correction to Energy 0.215920 Eh
Thermal correction to Enthalpy 0.216865 Eh
Thermal correction to Gibbs Free Energy 0.159831 Eh
Sum of electronic and zero-point Energies -1052.490224 Eh
Sum of electronic and thermal Energies -1052.475878 Eh
Sum of electronic and thermal Enthalpies -1052.474934 Eh
Sum of electronic and thermal Free Energies -1052.531968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1983 1.8999 -1.7935 2.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8886 -89.1101 -84.4476 5.6404 -3.4100 2.9576

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