GENERAL INFO

Title: 000091693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 2 N 3
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: -1587.66583243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4080 -3.8707 1.4167 4.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7338 -117.7453 -120.4163 -2.0140 0.7213 1.4840

JOB |

Energies

Energy Value Units
SCF Done: -1587.66580339 Eh
Zero-point correction 0.257086 Eh
Thermal correction to Energy 0.274068 Eh
Thermal correction to Enthalpy 0.275012 Eh
Thermal correction to Gibbs Free Energy 0.209358 Eh
Sum of electronic and zero-point Energies -1587.408717 Eh
Sum of electronic and thermal Energies -1587.391735 Eh
Sum of electronic and thermal Enthalpies -1587.390791 Eh
Sum of electronic and thermal Free Energies -1587.456445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4461 4.2175 -1.7067 4.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3134 -129.8343 -120.2968 9.0115 -0.9222 2.4103

Report data Creative Commons License
This HTML file Creative Commons License