GENERAL INFO

Title: 000013911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1510.88130273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3027 2.2780 1.9248 3.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7202 -105.3557 -100.2066 -10.7578 4.5742 -1.6905

JOB |

Energies

Energy Value Units
SCF Done: -1510.88132723 Eh
Zero-point correction 0.173325 Eh
Thermal correction to Energy 0.186941 Eh
Thermal correction to Enthalpy 0.187885 Eh
Thermal correction to Gibbs Free Energy 0.131237 Eh
Sum of electronic and zero-point Energies -1510.708002 Eh
Sum of electronic and thermal Energies -1510.694387 Eh
Sum of electronic and thermal Enthalpies -1510.693442 Eh
Sum of electronic and thermal Free Energies -1510.750090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3502 -2.1323 2.0548 3.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0371 -104.5946 -100.0620 -10.8295 -3.4643 2.2668

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