GENERAL INFO

Title: 000097929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Cl 1 N 1 O 3
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: -1013.68966587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5442 0.5987 -2.1672 2.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4446 -75.4504 -85.8443 -2.1142 -3.8922 -1.1822

JOB |

Energies

Energy Value Units
SCF Done: -1013.68966038 Eh
Zero-point correction 0.189027 Eh
Thermal correction to Energy 0.203020 Eh
Thermal correction to Enthalpy 0.203964 Eh
Thermal correction to Gibbs Free Energy 0.145791 Eh
Sum of electronic and zero-point Energies -1013.500633 Eh
Sum of electronic and thermal Energies -1013.486640 Eh
Sum of electronic and thermal Enthalpies -1013.485696 Eh
Sum of electronic and thermal Free Energies -1013.543870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0417 0.6432 -2.2217 2.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9932 -75.2414 -84.7900 -1.9361 -5.2075 -0.2070

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