GENERAL INFO

Title: 000234113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2
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: -1458.69137619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0035 0.0000 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6450 -114.0573 -105.4249 0.0407 8.7475 0.0225

JOB |

Energies

Energy Value Units
SCF Done: -1458.69140633 Eh
Zero-point correction 0.192090 Eh
Thermal correction to Energy 0.206095 Eh
Thermal correction to Enthalpy 0.207039 Eh
Thermal correction to Gibbs Free Energy 0.148485 Eh
Sum of electronic and zero-point Energies -1458.499316 Eh
Sum of electronic and thermal Energies -1458.485312 Eh
Sum of electronic and thermal Enthalpies -1458.484368 Eh
Sum of electronic and thermal Free Energies -1458.542922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0035 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1245 -99.9442 -114.0548 13.0894 -0.0005 0.0004

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