GENERAL INFO

Title: 000236734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO3
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: -1205.17768024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5777 -0.2378 0.1772 5.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5753 -102.2534 -107.5564 9.5854 -0.1574 -0.2960

JOB |

Energies

Energy Value Units
SCF Done: -1205.17768671 Eh
Zero-point correction 0.241074 Eh
Thermal correction to Energy 0.257539 Eh
Thermal correction to Enthalpy 0.258483 Eh
Thermal correction to Gibbs Free Energy 0.194514 Eh
Sum of electronic and zero-point Energies -1204.936613 Eh
Sum of electronic and thermal Energies -1204.920148 Eh
Sum of electronic and thermal Enthalpies -1204.919203 Eh
Sum of electronic and thermal Free Energies -1204.983173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5403 -0.7094 -0.0020 5.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4441 -101.0364 -107.5708 7.6092 -0.0032 -0.0084

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