GENERAL INFO

Title: 000288954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17ClO
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: -1268.33324030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8187 3.2209 -0.0127 3.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5609 -127.9113 -133.5782 9.4733 -0.9972 -3.4107

JOB |

Energies

Energy Value Units
SCF Done: -1268.33316784 Eh
Zero-point correction 0.301068 Eh
Thermal correction to Energy 0.319570 Eh
Thermal correction to Enthalpy 0.320514 Eh
Thermal correction to Gibbs Free Energy 0.253406 Eh
Sum of electronic and zero-point Energies -1268.032100 Eh
Sum of electronic and thermal Energies -1268.013598 Eh
Sum of electronic and thermal Enthalpies -1268.012654 Eh
Sum of electronic and thermal Free Energies -1268.079762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8635 3.1682 -0.4157 3.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6796 -127.9895 -134.3995 -10.7562 0.3205 2.7087

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