GENERAL INFO

Title: 000292354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl2N3
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: -1703.00361351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9696 0.2049 0.0453 7.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0367 -135.2986 -142.3157 -9.2394 -2.3826 0.9631

JOB |

Energies

Energy Value Units
SCF Done: -1703.00359225 Eh
Zero-point correction 0.294223 Eh
Thermal correction to Energy 0.315208 Eh
Thermal correction to Enthalpy 0.316152 Eh
Thermal correction to Gibbs Free Energy 0.241431 Eh
Sum of electronic and zero-point Energies -1702.709369 Eh
Sum of electronic and thermal Energies -1702.688384 Eh
Sum of electronic and thermal Enthalpies -1702.687440 Eh
Sum of electronic and thermal Free Energies -1702.762161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9715 -0.1294 -0.0424 7.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8671 -135.4520 -142.3423 -9.5066 -0.1146 0.8985

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