GENERAL INFO

Title: 000062736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1343.90867139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3721 2.7835 0.6777 5.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2689 -126.7250 -127.5098 -14.0567 -3.8883 -1.3923

JOB |

Energies

Energy Value Units
SCF Done: -1343.90861851 Eh
Zero-point correction 0.331504 Eh
Thermal correction to Energy 0.353730 Eh
Thermal correction to Enthalpy 0.354674 Eh
Thermal correction to Gibbs Free Energy 0.275051 Eh
Sum of electronic and zero-point Energies -1343.577114 Eh
Sum of electronic and thermal Energies -1343.554889 Eh
Sum of electronic and thermal Enthalpies -1343.553944 Eh
Sum of electronic and thermal Free Energies -1343.633568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3173 -2.9438 0.1285 5.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3444 -127.2558 -126.8289 -14.6607 0.6993 1.0053

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