GENERAL INFO

Title: 000185784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Cl 2 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: -1911.46515938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1502 -1.7273 1.4333 2.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9024 -160.7201 -152.7451 3.1574 -9.6174 -10.3588

JOB |

Energies

Energy Value Units
SCF Done: -1911.46514023 Eh
Zero-point correction 0.309907 Eh
Thermal correction to Energy 0.333324 Eh
Thermal correction to Enthalpy 0.334268 Eh
Thermal correction to Gibbs Free Energy 0.256681 Eh
Sum of electronic and zero-point Energies -1911.155233 Eh
Sum of electronic and thermal Energies -1911.131816 Eh
Sum of electronic and thermal Enthalpies -1911.130872 Eh
Sum of electronic and thermal Free Energies -1911.208459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4039 -2.1946 0.2882 2.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6991 -146.1894 -162.7259 7.8513 -7.9535 -10.5130

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