GENERAL INFO

Title: 000151067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -2025.94359547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1058 -1.2473 -3.3939 3.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4592 -163.2286 -161.0438 12.6710 17.4314 3.2667

JOB |

Energies

Energy Value Units
SCF Done: -2025.94355121 Eh
Zero-point correction 0.346511 Eh
Thermal correction to Energy 0.371935 Eh
Thermal correction to Enthalpy 0.372879 Eh
Thermal correction to Gibbs Free Energy 0.285699 Eh
Sum of electronic and zero-point Energies -2025.597040 Eh
Sum of electronic and thermal Energies -2025.571616 Eh
Sum of electronic and thermal Enthalpies -2025.570672 Eh
Sum of electronic and thermal Free Energies -2025.657852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0992 -1.5651 -3.2619 3.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9812 -163.8524 -161.4380 14.3214 18.5250 2.9808

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