GENERAL INFO

Title: 000256546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClO2
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: -1226.89796881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6938 1.2692 0.0751 5.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3625 -117.0087 -123.3719 -6.7902 -0.8946 1.0028

JOB |

Energies

Energy Value Units
SCF Done: -1226.89796774 Eh
Zero-point correction 0.242302 Eh
Thermal correction to Energy 0.259607 Eh
Thermal correction to Enthalpy 0.260551 Eh
Thermal correction to Gibbs Free Energy 0.193523 Eh
Sum of electronic and zero-point Energies -1226.655666 Eh
Sum of electronic and thermal Energies -1226.638361 Eh
Sum of electronic and thermal Enthalpies -1226.637417 Eh
Sum of electronic and thermal Free Energies -1226.704445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6458 -1.4693 0.0150 5.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8063 -117.5891 -123.5111 -5.9911 -0.4341 -0.2453

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