GENERAL INFO

Title: 000221566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13Cl2N3O
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: -1661.57217895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3323 -5.3747 2.3293 5.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2142 -132.8129 -123.9509 2.3517 -25.1878 -3.8649

JOB |

Energies

Energy Value Units
SCF Done: -1661.57211435 Eh
Zero-point correction 0.235279 Eh
Thermal correction to Energy 0.255220 Eh
Thermal correction to Enthalpy 0.256164 Eh
Thermal correction to Gibbs Free Energy 0.181695 Eh
Sum of electronic and zero-point Energies -1661.336835 Eh
Sum of electronic and thermal Energies -1661.316895 Eh
Sum of electronic and thermal Enthalpies -1661.315951 Eh
Sum of electronic and thermal Free Energies -1661.390419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5788 -2.0024 -5.4844 5.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0560 -150.0640 -132.9673 4.8127 -17.3690 11.7754

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