GENERAL INFO

Title: 000291196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19ClO2
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: -1420.76028829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8813 2.8903 -0.1456 3.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8597 -144.3358 -147.1504 0.1270 -1.2060 0.3471

JOB |

Energies

Energy Value Units
SCF Done: -1420.76028264 Eh
Zero-point correction 0.338999 Eh
Thermal correction to Energy 0.360879 Eh
Thermal correction to Enthalpy 0.361824 Eh
Thermal correction to Gibbs Free Energy 0.280686 Eh
Sum of electronic and zero-point Energies -1420.421284 Eh
Sum of electronic and thermal Energies -1420.399403 Eh
Sum of electronic and thermal Enthalpies -1420.398459 Eh
Sum of electronic and thermal Free Energies -1420.479596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9283 -2.7960 0.6162 3.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4107 -143.3365 -147.2363 0.3754 0.8386 -0.1923

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