GENERAL INFO

Title: 000260772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159273
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: -1264.00675220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2472 1.3012 1.1685 2.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3634 -104.6857 -119.5394 -3.5087 -3.6019 -1.0426

JOB |

Energies

Energy Value Units
SCF Done: -1264.00672336 Eh
Zero-point correction 0.240730 Eh
Thermal correction to Energy 0.258285 Eh
Thermal correction to Enthalpy 0.259229 Eh
Thermal correction to Gibbs Free Energy 0.192693 Eh
Sum of electronic and zero-point Energies -1263.765993 Eh
Sum of electronic and thermal Energies -1263.748438 Eh
Sum of electronic and thermal Enthalpies -1263.747494 Eh
Sum of electronic and thermal Free Energies -1263.814030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2044 1.3455 -1.1991 2.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8150 -105.0766 -118.8819 4.2864 -4.4214 1.7329

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