GENERAL INFO

Title: 000296847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17ClO2
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: -1305.45477230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6899 0.0598 0.0949 1.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1138 -135.6157 -131.1661 -9.7414 -1.7271 -2.1178

JOB |

Energies

Energy Value Units
SCF Done: -1305.45469998 Eh
Zero-point correction 0.304023 Eh
Thermal correction to Energy 0.321201 Eh
Thermal correction to Enthalpy 0.322145 Eh
Thermal correction to Gibbs Free Energy 0.256915 Eh
Sum of electronic and zero-point Energies -1305.150677 Eh
Sum of electronic and thermal Energies -1305.133499 Eh
Sum of electronic and thermal Enthalpies -1305.132555 Eh
Sum of electronic and thermal Free Energies -1305.197785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6817 0.1669 -0.1149 1.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0493 -134.5115 -130.9804 11.0754 -1.8138 1.7369

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