GENERAL INFO

Title: 000221938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClO3
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: -1264.00236725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3816 0.2373 0.9531 5.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9311 -105.4458 -117.9722 5.9784 -0.1471 6.8339

JOB |

Energies

Energy Value Units
SCF Done: -1264.00235362 Eh
Zero-point correction 0.240486 Eh
Thermal correction to Energy 0.257224 Eh
Thermal correction to Enthalpy 0.258168 Eh
Thermal correction to Gibbs Free Energy 0.194100 Eh
Sum of electronic and zero-point Energies -1263.761868 Eh
Sum of electronic and thermal Energies -1263.745130 Eh
Sum of electronic and thermal Enthalpies -1263.744186 Eh
Sum of electronic and thermal Free Energies -1263.808254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2685 -1.4139 0.4110 5.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8215 -104.0463 -121.3897 5.2054 0.9927 -0.6450

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