GENERAL INFO

Title: 000002415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 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: -1758.94879447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3633 -1.0757 -1.3019 4.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8516 -181.9161 -183.7130 -2.4835 -5.3726 0.3087

JOB |

Energies

Energy Value Units
SCF Done: -1758.94878667 Eh
Zero-point correction 0.414361 Eh
Thermal correction to Energy 0.442265 Eh
Thermal correction to Enthalpy 0.443209 Eh
Thermal correction to Gibbs Free Energy 0.352359 Eh
Sum of electronic and zero-point Energies -1758.534426 Eh
Sum of electronic and thermal Energies -1758.506522 Eh
Sum of electronic and thermal Enthalpies -1758.505578 Eh
Sum of electronic and thermal Free Energies -1758.596427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4438 0.9943 -1.0724 4.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2818 -182.0570 -184.0074 -2.6006 5.3626 -0.0431

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