GENERAL INFO

Title: 000155455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 2 N 2 O 3
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: -1835.20072805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9417 -0.8953 -0.5359 2.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5734 -153.5919 -142.0684 -2.1164 -1.6323 -3.0433

JOB |

Energies

Energy Value Units
SCF Done: -1835.20072039 Eh
Zero-point correction 0.286161 Eh
Thermal correction to Energy 0.308236 Eh
Thermal correction to Enthalpy 0.309181 Eh
Thermal correction to Gibbs Free Energy 0.232809 Eh
Sum of electronic and zero-point Energies -1834.914560 Eh
Sum of electronic and thermal Energies -1834.892484 Eh
Sum of electronic and thermal Enthalpies -1834.891540 Eh
Sum of electronic and thermal Free Energies -1834.967912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9194 0.7944 0.7385 2.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3954 -152.4021 -143.3474 2.0360 1.9347 -4.8293

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