GENERAL INFO

Title: 000127704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 2 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: -1968.24171593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0041 0.5834 -3.9548 8.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4777 -149.9701 -163.3173 -3.7408 -3.9754 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1968.24171195 Eh
Zero-point correction 0.286604 Eh
Thermal correction to Energy 0.308252 Eh
Thermal correction to Enthalpy 0.309196 Eh
Thermal correction to Gibbs Free Energy 0.234540 Eh
Sum of electronic and zero-point Energies -1967.955108 Eh
Sum of electronic and thermal Energies -1967.933460 Eh
Sum of electronic and thermal Enthalpies -1967.932516 Eh
Sum of electronic and thermal Free Energies -1968.007171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5608 2.4975 0.7291 8.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4677 -158.6382 -151.1410 5.9794 0.0782 -2.5365

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