GENERAL INFO

Title: 000224570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130902
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: -1187.65311637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8430 3.7332 1.1591 4.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4093 -109.2988 -116.7390 9.3708 9.0527 -0.6784

JOB |

Energies

Energy Value Units
SCF Done: -1187.65309909 Eh
Zero-point correction 0.214442 Eh
Thermal correction to Energy 0.230191 Eh
Thermal correction to Enthalpy 0.231135 Eh
Thermal correction to Gibbs Free Energy 0.169043 Eh
Sum of electronic and zero-point Energies -1187.438657 Eh
Sum of electronic and thermal Energies -1187.422908 Eh
Sum of electronic and thermal Enthalpies -1187.421964 Eh
Sum of electronic and thermal Free Energies -1187.484056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0664 -3.4223 1.4994 4.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5160 -113.6177 -113.0483 -14.0929 1.2257 -3.8234

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