GENERAL INFO

Title: 000294272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClO2
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: -1112.72541604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7843 -2.6274 2.0173 5.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8428 -102.1976 -106.3459 1.8695 2.6811 -3.8205

JOB |

Energies

Energy Value Units
SCF Done: -1112.72544456 Eh
Zero-point correction 0.221993 Eh
Thermal correction to Energy 0.238514 Eh
Thermal correction to Enthalpy 0.239458 Eh
Thermal correction to Gibbs Free Energy 0.176502 Eh
Sum of electronic and zero-point Energies -1112.503451 Eh
Sum of electronic and thermal Energies -1112.486931 Eh
Sum of electronic and thermal Enthalpies -1112.485987 Eh
Sum of electronic and thermal Free Energies -1112.548942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9062 -1.3636 2.8588 5.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3172 -107.2068 -100.9594 4.4072 1.8199 -2.7696

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