GENERAL INFO

Title: 000043842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 2 O 3
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: -1723.39448094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2316 0.5048 1.2154 2.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8014 -120.7991 -127.5575 -2.5592 -2.2401 3.3506

JOB |

Energies

Energy Value Units
SCF Done: -1723.39447817 Eh
Zero-point correction 0.231494 Eh
Thermal correction to Energy 0.250440 Eh
Thermal correction to Enthalpy 0.251384 Eh
Thermal correction to Gibbs Free Energy 0.181135 Eh
Sum of electronic and zero-point Energies -1723.162984 Eh
Sum of electronic and thermal Energies -1723.144038 Eh
Sum of electronic and thermal Enthalpies -1723.143094 Eh
Sum of electronic and thermal Free Energies -1723.213343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2340 0.6327 1.1494 2.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6453 -119.4554 -128.5786 -2.0260 -1.4047 2.1659

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