GENERAL INFO

Title: 000195521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 O 5
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: -1491.54590638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9863 1.6857 -1.0872 7.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7301 -137.4537 -128.8127 5.2807 1.8139 6.0189

JOB |

Energies

Energy Value Units
SCF Done: -1491.54589950 Eh
Zero-point correction 0.279234 Eh
Thermal correction to Energy 0.301207 Eh
Thermal correction to Enthalpy 0.302151 Eh
Thermal correction to Gibbs Free Energy 0.227843 Eh
Sum of electronic and zero-point Energies -1491.266666 Eh
Sum of electronic and thermal Energies -1491.244692 Eh
Sum of electronic and thermal Enthalpies -1491.243748 Eh
Sum of electronic and thermal Free Energies -1491.318057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1348 -0.5858 1.2640 7.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4477 -137.3553 -130.1974 -8.1382 -0.2837 6.8535

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