GENERAL INFO

Title: 000150306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1394.24509467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8285 1.9617 -2.0667 3.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8041 -80.7871 -82.2600 11.2507 -5.0560 -3.0975

JOB |

Energies

Energy Value Units
SCF Done: -1394.24510170 Eh
Zero-point correction 0.107725 Eh
Thermal correction to Energy 0.119054 Eh
Thermal correction to Enthalpy 0.119998 Eh
Thermal correction to Gibbs Free Energy 0.069350 Eh
Sum of electronic and zero-point Energies -1394.137377 Eh
Sum of electronic and thermal Energies -1394.126048 Eh
Sum of electronic and thermal Enthalpies -1394.125104 Eh
Sum of electronic and thermal Free Energies -1394.175752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7660 1.9845 2.0989 3.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7697 -80.3664 -82.4137 -11.6763 -6.2083 3.0066

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