GENERAL INFO

Title: 000259291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClO2
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: -1226.92273671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7157 -1.5554 -0.0758 1.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4483 -106.9004 -123.3437 -14.5375 -0.7718 0.7291

JOB |

Energies

Energy Value Units
SCF Done: -1226.92273990 Eh
Zero-point correction 0.242518 Eh
Thermal correction to Energy 0.260012 Eh
Thermal correction to Enthalpy 0.260956 Eh
Thermal correction to Gibbs Free Energy 0.194199 Eh
Sum of electronic and zero-point Energies -1226.680222 Eh
Sum of electronic and thermal Energies -1226.662728 Eh
Sum of electronic and thermal Enthalpies -1226.661784 Eh
Sum of electronic and thermal Free Energies -1226.728541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7094 -1.5601 0.0014 1.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0473 -106.8443 -123.3748 -15.0367 0.0147 0.0211

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