GENERAL INFO

Title: 000246612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11ClO
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: -1188.64470138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8816 -1.7904 -0.2638 2.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2673 -118.4638 -117.5396 -1.1469 11.4447 -11.3379

JOB |

Energies

Energy Value Units
SCF Done: -1188.64479866 Eh
Zero-point correction 0.223967 Eh
Thermal correction to Energy 0.238951 Eh
Thermal correction to Enthalpy 0.239896 Eh
Thermal correction to Gibbs Free Energy 0.180360 Eh
Sum of electronic and zero-point Energies -1188.420831 Eh
Sum of electronic and thermal Energies -1188.405847 Eh
Sum of electronic and thermal Enthalpies -1188.404903 Eh
Sum of electronic and thermal Free Energies -1188.464438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4675 -1.9347 -0.3012 2.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3158 -123.1838 -113.0199 -7.3487 11.9022 7.3436

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