GENERAL INFO

Title: 000090936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60366
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: -1510.84263179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7068 -1.0557 -1.3450 2.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2264 -89.7040 -107.5839 6.7743 -2.1095 -2.0575

JOB |

Energies

Energy Value Units
SCF Done: -1510.84265185 Eh
Zero-point correction 0.169828 Eh
Thermal correction to Energy 0.184553 Eh
Thermal correction to Enthalpy 0.185497 Eh
Thermal correction to Gibbs Free Energy 0.127140 Eh
Sum of electronic and zero-point Energies -1510.672824 Eh
Sum of electronic and thermal Energies -1510.658099 Eh
Sum of electronic and thermal Enthalpies -1510.657154 Eh
Sum of electronic and thermal Free Energies -1510.715512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7807 -1.1450 -1.1643 2.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6275 -90.7261 -106.8779 7.0344 -3.0071 -4.1485

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