GENERAL INFO

Title: 000175744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 1 N 1 O 5
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: -1432.60535326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2644 -3.4750 -0.0121 9.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2099 -132.5398 -130.9173 15.9399 0.0444 -0.0214

JOB |

Energies

Energy Value Units
SCF Done: -1432.60539621 Eh
Zero-point correction 0.282031 Eh
Thermal correction to Energy 0.300143 Eh
Thermal correction to Enthalpy 0.301087 Eh
Thermal correction to Gibbs Free Energy 0.233664 Eh
Sum of electronic and zero-point Energies -1432.323365 Eh
Sum of electronic and thermal Energies -1432.305253 Eh
Sum of electronic and thermal Enthalpies -1432.304309 Eh
Sum of electronic and thermal Free Energies -1432.371732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0920 -3.9036 -0.0031 9.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6728 -134.1867 -130.9173 -15.2100 -0.0067 0.0044

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