GENERAL INFO

Title: 000298744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClO2
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: -1150.78089146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2277 -0.2513 -1.9856 4.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9908 -101.6700 -102.2472 7.8127 -7.6843 0.8189

JOB |

Energies

Energy Value Units
SCF Done: -1150.78090980 Eh
Zero-point correction 0.231463 Eh
Thermal correction to Energy 0.247109 Eh
Thermal correction to Enthalpy 0.248053 Eh
Thermal correction to Gibbs Free Energy 0.185553 Eh
Sum of electronic and zero-point Energies -1150.549447 Eh
Sum of electronic and thermal Energies -1150.533801 Eh
Sum of electronic and thermal Enthalpies -1150.532857 Eh
Sum of electronic and thermal Free Energies -1150.595357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2392 -1.5427 -1.2375 4.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3157 -101.0996 -103.1619 -0.0510 -11.4100 -0.2097

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