GENERAL INFO

Title: 000239327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154038
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: -1205.17397832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8765 0.4197 0.4039 1.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1663 -112.1220 -107.9658 -6.1785 -3.9737 -1.4573

JOB |

Energies

Energy Value Units
SCF Done: -1205.17394554 Eh
Zero-point correction 0.240114 Eh
Thermal correction to Energy 0.257646 Eh
Thermal correction to Enthalpy 0.258590 Eh
Thermal correction to Gibbs Free Energy 0.191509 Eh
Sum of electronic and zero-point Energies -1204.933832 Eh
Sum of electronic and thermal Energies -1204.916300 Eh
Sum of electronic and thermal Enthalpies -1204.915356 Eh
Sum of electronic and thermal Free Energies -1204.982437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9344 0.3346 0.0857 1.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8237 -113.5429 -107.7058 -5.3901 -0.2816 -0.6276

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