GENERAL INFO

Title: 000230953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO2
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: -1149.62338044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3762 0.9317 0.9805 3.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0572 -102.3102 -103.5376 -0.0303 -0.6461 7.3303

JOB |

Energies

Energy Value Units
SCF Done: -1149.62337497 Eh
Zero-point correction 0.208916 Eh
Thermal correction to Energy 0.222998 Eh
Thermal correction to Enthalpy 0.223942 Eh
Thermal correction to Gibbs Free Energy 0.166635 Eh
Sum of electronic and zero-point Energies -1149.414459 Eh
Sum of electronic and thermal Energies -1149.400377 Eh
Sum of electronic and thermal Enthalpies -1149.399433 Eh
Sum of electronic and thermal Free Energies -1149.456740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3003 -1.5272 -0.0028 3.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0384 -95.4881 -110.2978 -0.8182 -0.0277 -0.1458

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