GENERAL INFO

Title: 000232361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO4
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: -1280.30643416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4950 -0.7794 0.6387 3.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7036 -102.1442 -116.5391 -2.2830 -4.5432 2.3528

JOB |

Energies

Energy Value Units
SCF Done: -1280.30643408 Eh
Zero-point correction 0.243998 Eh
Thermal correction to Energy 0.262643 Eh
Thermal correction to Enthalpy 0.263587 Eh
Thermal correction to Gibbs Free Energy 0.193505 Eh
Sum of electronic and zero-point Energies -1280.062436 Eh
Sum of electronic and thermal Energies -1280.043791 Eh
Sum of electronic and thermal Enthalpies -1280.042847 Eh
Sum of electronic and thermal Free Energies -1280.112929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5211 -0.7058 -0.5768 3.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9848 -101.8550 -116.4214 2.7300 -4.5222 -0.9068

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