GENERAL INFO

Title: 000246135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21ClO2
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: -1193.63534697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8743 -1.2396 -0.0954 2.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2567 -116.5814 -111.4207 -6.1585 0.7982 0.7623

JOB |

Energies

Energy Value Units
SCF Done: -1193.63530375 Eh
Zero-point correction 0.325996 Eh
Thermal correction to Energy 0.344698 Eh
Thermal correction to Enthalpy 0.345642 Eh
Thermal correction to Gibbs Free Energy 0.278576 Eh
Sum of electronic and zero-point Energies -1193.309308 Eh
Sum of electronic and thermal Energies -1193.290606 Eh
Sum of electronic and thermal Enthalpies -1193.289662 Eh
Sum of electronic and thermal Free Energies -1193.356728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8023 -1.3411 0.1201 2.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2705 -116.1375 -111.3984 5.6963 0.7255 -0.6700

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