GENERAL INFO

Title: 000274757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClO3
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: -1265.19717558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3562 -4.1505 -0.4440 6.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3049 -118.6286 -114.4538 -5.1380 1.9145 -1.1677

JOB |

Energies

Energy Value Units
SCF Done: -1265.19713162 Eh
Zero-point correction 0.263625 Eh
Thermal correction to Energy 0.281339 Eh
Thermal correction to Enthalpy 0.282283 Eh
Thermal correction to Gibbs Free Energy 0.217068 Eh
Sum of electronic and zero-point Energies -1264.933507 Eh
Sum of electronic and thermal Energies -1264.915793 Eh
Sum of electronic and thermal Enthalpies -1264.914849 Eh
Sum of electronic and thermal Free Energies -1264.980064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3084 3.8793 -1.6686 6.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2868 -117.3350 -115.8434 -4.1694 -0.5407 2.0807

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