GENERAL INFO

Title: 000161914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1497.90532531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7017 -2.2173 1.2213 2.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8620 -114.9915 -108.6894 -1.9694 1.2320 2.5222

JOB |

Energies

Energy Value Units
SCF Done: -1497.90530020 Eh
Zero-point correction 0.220310 Eh
Thermal correction to Energy 0.234271 Eh
Thermal correction to Enthalpy 0.235216 Eh
Thermal correction to Gibbs Free Energy 0.177479 Eh
Sum of electronic and zero-point Energies -1497.684991 Eh
Sum of electronic and thermal Energies -1497.671029 Eh
Sum of electronic and thermal Enthalpies -1497.670085 Eh
Sum of electronic and thermal Free Energies -1497.727822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0459 -2.1337 -1.1190 2.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0910 -113.9285 -108.3927 1.1735 1.0037 -1.8769

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