GENERAL INFO

Title: 000222460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134971
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: -1263.99532479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3635 1.9767 0.1216 3.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2274 -118.3310 -118.4994 -2.2240 -8.4417 2.8716

JOB |

Energies

Energy Value Units
SCF Done: -1263.99530757 Eh
Zero-point correction 0.242311 Eh
Thermal correction to Energy 0.259380 Eh
Thermal correction to Enthalpy 0.260324 Eh
Thermal correction to Gibbs Free Energy 0.192868 Eh
Sum of electronic and zero-point Energies -1263.752996 Eh
Sum of electronic and thermal Energies -1263.735928 Eh
Sum of electronic and thermal Enthalpies -1263.734984 Eh
Sum of electronic and thermal Free Energies -1263.802440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4899 1.6273 -0.8126 3.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3355 -118.2453 -121.1731 -0.2006 -1.4184 1.0461

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