GENERAL INFO

Title: 000260368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClO2
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: -1187.68134455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8827 0.8228 0.1308 1.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0557 -101.6083 -115.4673 9.6356 1.1951 -2.2272

JOB |

Energies

Energy Value Units
SCF Done: -1187.68134519 Eh
Zero-point correction 0.215093 Eh
Thermal correction to Energy 0.230757 Eh
Thermal correction to Enthalpy 0.231701 Eh
Thermal correction to Gibbs Free Energy 0.169870 Eh
Sum of electronic and zero-point Energies -1187.466252 Eh
Sum of electronic and thermal Energies -1187.450588 Eh
Sum of electronic and thermal Enthalpies -1187.449644 Eh
Sum of electronic and thermal Free Energies -1187.511475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8833 -0.8164 -0.1631 1.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7278 -101.4885 -115.6215 -9.8588 -1.6713 -1.8112

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