GENERAL INFO

Title: 000025013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 2 N 1 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: -1512.08706834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4055 -1.7270 3.4116 4.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4483 -91.0007 -104.0354 -8.3118 6.9061 -1.1815

JOB |

Energies

Energy Value Units
SCF Done: -1512.08699223 Eh
Zero-point correction 0.193287 Eh
Thermal correction to Energy 0.208795 Eh
Thermal correction to Enthalpy 0.209739 Eh
Thermal correction to Gibbs Free Energy 0.147888 Eh
Sum of electronic and zero-point Energies -1511.893705 Eh
Sum of electronic and thermal Energies -1511.878198 Eh
Sum of electronic and thermal Enthalpies -1511.877254 Eh
Sum of electronic and thermal Free Energies -1511.939104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2708 -2.1191 3.2398 4.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4918 -88.0520 -104.2259 -5.7466 7.5512 -1.8522

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