GENERAL INFO

Title: 000185048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1913.70357294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1434 -0.2880 -0.0608 2.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6656 -169.2721 -154.2230 0.1621 0.6146 -2.3339

JOB |

Energies

Energy Value Units
SCF Done: -1913.70355542 Eh
Zero-point correction 0.341420 Eh
Thermal correction to Energy 0.365608 Eh
Thermal correction to Enthalpy 0.366552 Eh
Thermal correction to Gibbs Free Energy 0.283962 Eh
Sum of electronic and zero-point Energies -1913.362135 Eh
Sum of electronic and thermal Energies -1913.337948 Eh
Sum of electronic and thermal Enthalpies -1913.337004 Eh
Sum of electronic and thermal Free Energies -1913.419594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1364 0.3270 0.0966 2.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5824 -169.2529 -154.4039 -0.4371 -0.7691 -2.8373

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