GENERAL INFO

Title: 000132660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Cl 1 N 2 O 4
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: -1490.08719884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3157 4.4694 2.2104 5.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4935 -163.0517 -138.8675 11.3514 -4.4039 -3.5042

JOB |

Energies

Energy Value Units
SCF Done: -1490.08717794 Eh
Zero-point correction 0.330800 Eh
Thermal correction to Energy 0.352107 Eh
Thermal correction to Enthalpy 0.353051 Eh
Thermal correction to Gibbs Free Energy 0.275959 Eh
Sum of electronic and zero-point Energies -1489.756378 Eh
Sum of electronic and thermal Energies -1489.735071 Eh
Sum of electronic and thermal Enthalpies -1489.734127 Eh
Sum of electronic and thermal Free Energies -1489.811219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4208 4.7612 -1.2163 5.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9113 -162.8766 -139.8094 -8.2255 -5.4128 -6.2677

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