GENERAL INFO

Title: 000086408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 2 N 1 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: -1856.23074360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0689 -1.4162 -2.0306 3.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0899 -142.3264 -146.1462 -3.4790 -3.3609 -0.5398

JOB |

Energies

Energy Value Units
SCF Done: -1856.23075399 Eh
Zero-point correction 0.296407 Eh
Thermal correction to Energy 0.319157 Eh
Thermal correction to Enthalpy 0.320101 Eh
Thermal correction to Gibbs Free Energy 0.240289 Eh
Sum of electronic and zero-point Energies -1855.934347 Eh
Sum of electronic and thermal Energies -1855.911597 Eh
Sum of electronic and thermal Enthalpies -1855.910653 Eh
Sum of electronic and thermal Free Energies -1855.990465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0051 -1.3376 -2.1444 3.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9889 -141.7830 -146.3305 -3.8180 -4.9853 -0.0130

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