GENERAL INFO

Title: 000090163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 1 O 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: -1148.41384889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2183 -3.4575 -0.1460 4.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8510 -104.7459 -105.7315 -4.6555 0.5641 -5.6472

JOB |

Energies

Energy Value Units
SCF Done: -1148.41383793 Eh
Zero-point correction 0.189183 Eh
Thermal correction to Energy 0.202277 Eh
Thermal correction to Enthalpy 0.203222 Eh
Thermal correction to Gibbs Free Energy 0.148812 Eh
Sum of electronic and zero-point Energies -1148.224655 Eh
Sum of electronic and thermal Energies -1148.211561 Eh
Sum of electronic and thermal Enthalpies -1148.210616 Eh
Sum of electronic and thermal Free Energies -1148.265026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4880 3.1709 -0.3368 4.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0193 -103.0285 -106.2441 -3.9138 -0.1193 5.6231

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