GENERAL INFO

Title: 000233507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15Cl2NO3
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: -1779.86477224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2782 -5.2069 2.2545 5.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1612 -164.5285 -146.9303 3.4467 -9.7132 6.4928

JOB |

Energies

Energy Value Units
SCF Done: -1779.86475756 Eh
Zero-point correction 0.270972 Eh
Thermal correction to Energy 0.290991 Eh
Thermal correction to Enthalpy 0.291935 Eh
Thermal correction to Gibbs Free Energy 0.218443 Eh
Sum of electronic and zero-point Energies -1779.593786 Eh
Sum of electronic and thermal Energies -1779.573766 Eh
Sum of electronic and thermal Enthalpies -1779.572822 Eh
Sum of electronic and thermal Free Energies -1779.646315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6705 -3.4699 -3.6193 5.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9920 -149.4458 -147.8900 -16.6720 -18.3242 -1.4927

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