GENERAL INFO

Title: 000297782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188899
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: -1205.10321141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6260 -2.5853 0.8156 5.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5201 -94.9096 -118.0405 -5.5364 -1.3869 3.5530

JOB |

Energies

Energy Value Units
SCF Done: -1205.10316005 Eh
Zero-point correction 0.238164 Eh
Thermal correction to Energy 0.256437 Eh
Thermal correction to Enthalpy 0.257382 Eh
Thermal correction to Gibbs Free Energy 0.187497 Eh
Sum of electronic and zero-point Energies -1204.864996 Eh
Sum of electronic and thermal Energies -1204.846723 Eh
Sum of electronic and thermal Enthalpies -1204.845778 Eh
Sum of electronic and thermal Free Energies -1204.915663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3704 -2.3259 -2.0593 5.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0565 -96.4349 -117.1319 6.0306 0.4417 7.1609

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