GENERAL INFO

Title: 000034367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -1187.68368753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8774 0.2724 2.1261 3.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2494 -97.3955 -106.4232 2.5950 11.2565 -0.9616

JOB |

Energies

Energy Value Units
SCF Done: -1187.68372197 Eh
Zero-point correction 0.216668 Eh
Thermal correction to Energy 0.231436 Eh
Thermal correction to Enthalpy 0.232380 Eh
Thermal correction to Gibbs Free Energy 0.171911 Eh
Sum of electronic and zero-point Energies -1187.467054 Eh
Sum of electronic and thermal Energies -1187.452286 Eh
Sum of electronic and thermal Enthalpies -1187.451342 Eh
Sum of electronic and thermal Free Energies -1187.511811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0898 0.0113 -1.8254 3.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3804 -97.1439 -103.9177 0.1860 -8.2514 0.1268

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