GENERAL INFO

Title: 000064929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 O 4
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: -1416.46197368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8265 -2.0787 1.7155 3.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6688 -134.8063 -141.8661 -0.0037 10.7991 -2.7212

JOB |

Energies

Energy Value Units
SCF Done: -1416.46193011 Eh
Zero-point correction 0.276714 Eh
Thermal correction to Energy 0.297609 Eh
Thermal correction to Enthalpy 0.298553 Eh
Thermal correction to Gibbs Free Energy 0.223129 Eh
Sum of electronic and zero-point Energies -1416.185216 Eh
Sum of electronic and thermal Energies -1416.164321 Eh
Sum of electronic and thermal Enthalpies -1416.163377 Eh
Sum of electronic and thermal Free Energies -1416.238801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8067 -0.8401 2.5824 3.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6120 -140.1897 -137.3960 5.7011 9.3314 -4.2319

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