GENERAL INFO

Title: 000081847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1386.19829377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0008 4.1045 4.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6148 -92.9040 -104.4927 -9.9508 -0.0021 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1386.19827729 Eh
Zero-point correction 0.245680 Eh
Thermal correction to Energy 0.261106 Eh
Thermal correction to Enthalpy 0.262050 Eh
Thermal correction to Gibbs Free Energy 0.202832 Eh
Sum of electronic and zero-point Energies -1385.952598 Eh
Sum of electronic and thermal Energies -1385.937171 Eh
Sum of electronic and thermal Enthalpies -1385.936227 Eh
Sum of electronic and thermal Free Energies -1385.995445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0008 4.1046 4.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8984 -91.6217 -103.1312 -9.3534 0.0020 -0.0018

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