GENERAL INFO

Title: 000065718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 2 N 2 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: -2139.95372651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0248 -0.3807 1.9124 4.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7110 -165.8285 -210.5033 15.1094 52.3115 -4.9776

JOB |

Energies

Energy Value Units
SCF Done: -2139.95374886 Eh
Zero-point correction 0.361561 Eh
Thermal correction to Energy 0.389349 Eh
Thermal correction to Enthalpy 0.390294 Eh
Thermal correction to Gibbs Free Energy 0.297023 Eh
Sum of electronic and zero-point Energies -2139.592188 Eh
Sum of electronic and thermal Energies -2139.564399 Eh
Sum of electronic and thermal Enthalpies -2139.563455 Eh
Sum of electronic and thermal Free Energies -2139.656726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8763 2.1510 -2.6643 4.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.7546 -162.4954 -174.5034 -23.9040 15.7452 3.9161

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