GENERAL INFO

Title: 000090030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 2 N 2 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: -1567.35622651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 2.4832 2.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4723 -119.7704 -107.8955 -29.7314 0.0039 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1567.35620964 Eh
Zero-point correction 0.211208 Eh
Thermal correction to Energy 0.227504 Eh
Thermal correction to Enthalpy 0.228449 Eh
Thermal correction to Gibbs Free Energy 0.163812 Eh
Sum of electronic and zero-point Energies -1567.145002 Eh
Sum of electronic and thermal Energies -1567.128705 Eh
Sum of electronic and thermal Enthalpies -1567.127761 Eh
Sum of electronic and thermal Free Energies -1567.192398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 2.4832 2.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8419 -116.4029 -107.4983 -30.8948 0.0040 0.0011

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