GENERAL INFO

Title: 000051195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 5 O 1
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: -2833.46533643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4891 -1.4196 0.0004 1.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5768 -132.4024 -138.1985 12.3320 -0.0008 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2833.46527251 Eh
Zero-point correction 0.112580 Eh
Thermal correction to Energy 0.128071 Eh
Thermal correction to Enthalpy 0.129016 Eh
Thermal correction to Gibbs Free Energy 0.067425 Eh
Sum of electronic and zero-point Energies -2833.352692 Eh
Sum of electronic and thermal Energies -2833.337201 Eh
Sum of electronic and thermal Enthalpies -2833.336257 Eh
Sum of electronic and thermal Free Energies -2833.397848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3104 -1.4702 0.0004 1.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4666 -128.7645 -138.1988 11.2058 -0.0007 -0.0012

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