GENERAL INFO

Title: 000028669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 2 N 1 O 3
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: -1586.02827553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9335 0.2683 -0.9132 2.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0534 -106.7535 -109.9510 5.1548 -15.2487 0.6631

JOB |

Energies

Energy Value Units
SCF Done: -1586.02824295 Eh
Zero-point correction 0.175109 Eh
Thermal correction to Energy 0.190960 Eh
Thermal correction to Enthalpy 0.191905 Eh
Thermal correction to Gibbs Free Energy 0.127153 Eh
Sum of electronic and zero-point Energies -1585.853134 Eh
Sum of electronic and thermal Energies -1585.837282 Eh
Sum of electronic and thermal Enthalpies -1585.836338 Eh
Sum of electronic and thermal Free Energies -1585.901090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9009 1.0148 0.0513 2.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4369 -110.5138 -106.6602 15.5018 0.5256 0.1240

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