GENERAL INFO

Title: 000012899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 2 N 2 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: -1682.72750216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1565 0.1075 0.4477 1.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4606 -113.0051 -142.2117 4.2576 5.4756 8.0499

JOB |

Energies

Energy Value Units
SCF Done: -1682.72755524 Eh
Zero-point correction 0.251472 Eh
Thermal correction to Energy 0.270021 Eh
Thermal correction to Enthalpy 0.270965 Eh
Thermal correction to Gibbs Free Energy 0.201558 Eh
Sum of electronic and zero-point Energies -1682.476083 Eh
Sum of electronic and thermal Energies -1682.457535 Eh
Sum of electronic and thermal Enthalpies -1682.456590 Eh
Sum of electronic and thermal Free Energies -1682.525997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2113 -0.0601 -0.2791 1.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0117 -138.1112 -115.6283 0.9192 7.1309 -11.0309

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