GENERAL INFO

Title: 000043234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 2 N 3 O 2
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: -1815.24562266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4745 -2.1788 2.1446 3.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0923 -145.1900 -136.5151 7.5031 -5.1538 -2.2999

JOB |

Energies

Energy Value Units
SCF Done: -1815.24563901 Eh
Zero-point correction 0.299206 Eh
Thermal correction to Energy 0.320378 Eh
Thermal correction to Enthalpy 0.321322 Eh
Thermal correction to Gibbs Free Energy 0.246021 Eh
Sum of electronic and zero-point Energies -1814.946433 Eh
Sum of electronic and thermal Energies -1814.925261 Eh
Sum of electronic and thermal Enthalpies -1814.924317 Eh
Sum of electronic and thermal Free Energies -1814.999618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3710 2.2973 -2.0893 3.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2955 -145.9156 -136.2117 -8.9948 5.7893 -2.4843

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