GENERAL INFO

Title: 000273957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl2N3O
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: -1778.12907205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2134 0.9228 -0.2709 0.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4670 -152.6394 -145.0560 -3.4679 -0.1113 -3.0356

JOB |

Energies

Energy Value Units
SCF Done: -1778.12907072 Eh
Zero-point correction 0.300369 Eh
Thermal correction to Energy 0.321988 Eh
Thermal correction to Enthalpy 0.322933 Eh
Thermal correction to Gibbs Free Energy 0.244506 Eh
Sum of electronic and zero-point Energies -1777.828702 Eh
Sum of electronic and thermal Energies -1777.807082 Eh
Sum of electronic and thermal Enthalpies -1777.806138 Eh
Sum of electronic and thermal Free Energies -1777.884564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2127 -0.9223 -0.2732 0.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8068 -152.5282 -145.0362 -4.1987 -0.0542 3.0432

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