GENERAL INFO

Title: 000206410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20Cl2N2O3
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: -1837.50057409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4604 1.2803 0.0213 1.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3558 -150.4233 -147.2921 -5.5940 1.8336 -6.9829

JOB |

Energies

Energy Value Units
SCF Done: -1837.50055849 Eh
Zero-point correction 0.333769 Eh
Thermal correction to Energy 0.356023 Eh
Thermal correction to Enthalpy 0.356967 Eh
Thermal correction to Gibbs Free Energy 0.277271 Eh
Sum of electronic and zero-point Energies -1837.166790 Eh
Sum of electronic and thermal Energies -1837.144536 Eh
Sum of electronic and thermal Enthalpies -1837.143592 Eh
Sum of electronic and thermal Free Energies -1837.223287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3560 -1.1679 0.6023 1.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4367 -155.2581 -141.7467 3.6848 -1.8542 -3.5410

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