GENERAL INFO

Title: 000223484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131776
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: -1149.63611909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9056 0.8552 2.5825 2.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8488 -102.3304 -109.6960 -5.0313 -5.7260 3.1327

JOB |

Energies

Energy Value Units
SCF Done: -1149.63610771 Eh
Zero-point correction 0.209053 Eh
Thermal correction to Energy 0.223694 Eh
Thermal correction to Enthalpy 0.224638 Eh
Thermal correction to Gibbs Free Energy 0.166434 Eh
Sum of electronic and zero-point Energies -1149.427055 Eh
Sum of electronic and thermal Energies -1149.412413 Eh
Sum of electronic and thermal Enthalpies -1149.411469 Eh
Sum of electronic and thermal Free Energies -1149.469673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4241 2.7952 -0.4759 2.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5467 -103.3967 -106.5660 8.9715 0.7872 3.7717

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