GENERAL INFO

Title: 000222403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClO2
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: -1188.86641557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1474 -0.7472 -0.7065 1.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9542 -107.5750 -112.5740 9.0369 6.6712 2.7879

JOB |

Energies

Energy Value Units
SCF Done: -1188.86642991 Eh
Zero-point correction 0.238477 Eh
Thermal correction to Energy 0.254373 Eh
Thermal correction to Enthalpy 0.255317 Eh
Thermal correction to Gibbs Free Energy 0.191644 Eh
Sum of electronic and zero-point Energies -1188.627953 Eh
Sum of electronic and thermal Energies -1188.612057 Eh
Sum of electronic and thermal Enthalpies -1188.611113 Eh
Sum of electronic and thermal Free Energies -1188.674786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2155 -0.6359 -0.7018 1.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7476 -109.0264 -112.7139 7.5121 6.4666 2.2775

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