GENERAL INFO

Title: 000035801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 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: -1075.73066177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6362 -2.9592 -0.0249 3.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6446 -51.9380 -46.9012 -4.8234 -2.3480 0.4365

JOB |

Energies

Energy Value Units
SCF Done: -1075.73068913 Eh
Zero-point correction 0.089056 Eh
Thermal correction to Energy 0.096345 Eh
Thermal correction to Enthalpy 0.097289 Eh
Thermal correction to Gibbs Free Energy 0.055621 Eh
Sum of electronic and zero-point Energies -1075.641633 Eh
Sum of electronic and thermal Energies -1075.634344 Eh
Sum of electronic and thermal Enthalpies -1075.633400 Eh
Sum of electronic and thermal Free Energies -1075.675068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4758 3.0399 0.1247 3.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1675 -49.6744 -46.8206 -5.2874 1.4177 -1.1132

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