GENERAL INFO

Title: 000272794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18ClNO5
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: -1471.97717650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8121 -6.1461 -5.2051 8.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5271 -133.9978 -137.1119 -7.7207 0.9081 -19.6421

JOB |

Energies

Energy Value Units
SCF Done: -1471.97713251 Eh
Zero-point correction 0.308092 Eh
Thermal correction to Energy 0.331598 Eh
Thermal correction to Enthalpy 0.332542 Eh
Thermal correction to Gibbs Free Energy 0.251441 Eh
Sum of electronic and zero-point Energies -1471.669041 Eh
Sum of electronic and thermal Energies -1471.645535 Eh
Sum of electronic and thermal Enthalpies -1471.644591 Eh
Sum of electronic and thermal Free Energies -1471.725691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6057 4.6360 -0.6296 8.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6622 -119.7939 -139.8168 11.4544 -4.9946 2.7679

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