GENERAL INFO

Title: 000136816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 O 4
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: -1264.22695396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6550 2.5450 -1.3672 2.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9008 -101.4515 -118.8791 -3.5764 9.5507 3.1644

JOB |

Energies

Energy Value Units
SCF Done: -1264.22691513 Eh
Zero-point correction 0.252588 Eh
Thermal correction to Energy 0.271490 Eh
Thermal correction to Enthalpy 0.272434 Eh
Thermal correction to Gibbs Free Energy 0.202672 Eh
Sum of electronic and zero-point Energies -1263.974327 Eh
Sum of electronic and thermal Energies -1263.955425 Eh
Sum of electronic and thermal Enthalpies -1263.954481 Eh
Sum of electronic and thermal Free Energies -1264.024243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7264 -1.9856 2.0750 2.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1381 -101.8116 -118.3911 0.6321 -11.1359 -2.1326

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