GENERAL INFO

Title: 000293814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15Cl2NO4
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: -1931.13687617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0483 -0.2802 0.2452 0.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6096 -174.7333 -156.4041 -16.7513 -2.3644 2.2150

JOB |

Energies

Energy Value Units
SCF Done: -1931.13683858 Eh
Zero-point correction 0.286120 Eh
Thermal correction to Energy 0.309280 Eh
Thermal correction to Enthalpy 0.310224 Eh
Thermal correction to Gibbs Free Energy 0.228998 Eh
Sum of electronic and zero-point Energies -1930.850718 Eh
Sum of electronic and thermal Energies -1930.827559 Eh
Sum of electronic and thermal Enthalpies -1930.826615 Eh
Sum of electronic and thermal Free Energies -1930.907840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0218 0.3452 0.1462 0.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7125 -169.1886 -147.8137 -13.8949 -0.9424 -10.0034

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