GENERAL INFO

Title: 000224571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130901
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: -1226.89220733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2604 1.3318 1.7206 2.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1483 -125.1050 -124.6871 -4.3753 9.8174 -5.1845

JOB |

Energies

Energy Value Units
SCF Done: -1226.89219496 Eh
Zero-point correction 0.242363 Eh
Thermal correction to Energy 0.259583 Eh
Thermal correction to Enthalpy 0.260527 Eh
Thermal correction to Gibbs Free Energy 0.194951 Eh
Sum of electronic and zero-point Energies -1226.649832 Eh
Sum of electronic and thermal Energies -1226.632612 Eh
Sum of electronic and thermal Enthalpies -1226.631668 Eh
Sum of electronic and thermal Free Energies -1226.697244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3610 -2.1429 -0.2803 2.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1349 -129.9182 -120.1076 -6.7769 -8.5473 0.9709

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