GENERAL INFO

Title: 000155456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96042
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: -1835.20114377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1337 -0.6777 -0.1353 2.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5838 -155.1307 -142.1872 -1.8451 0.0873 -2.2129

JOB |

Energies

Energy Value Units
SCF Done: -1835.20112117 Eh
Zero-point correction 0.285746 Eh
Thermal correction to Energy 0.307831 Eh
Thermal correction to Enthalpy 0.308775 Eh
Thermal correction to Gibbs Free Energy 0.231182 Eh
Sum of electronic and zero-point Energies -1834.915375 Eh
Sum of electronic and thermal Energies -1834.893290 Eh
Sum of electronic and thermal Enthalpies -1834.892346 Eh
Sum of electronic and thermal Free Energies -1834.969939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1254 0.6810 0.2165 2.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2332 -154.9184 -142.6196 1.7767 0.0017 -3.2216

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