GENERAL INFO

Title: 000274130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23ClO2
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: -1194.88267990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5195 1.8563 -1.3118 2.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6457 -117.0549 -119.9508 -7.6903 4.0243 -1.8015

JOB |

Energies

Energy Value Units
SCF Done: -1194.88226281 Eh
Zero-point correction 0.350217 Eh
Thermal correction to Energy 0.368043 Eh
Thermal correction to Enthalpy 0.368987 Eh
Thermal correction to Gibbs Free Energy 0.305840 Eh
Sum of electronic and zero-point Energies -1194.532046 Eh
Sum of electronic and thermal Energies -1194.514220 Eh
Sum of electronic and thermal Enthalpies -1194.513276 Eh
Sum of electronic and thermal Free Energies -1194.576423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5574 1.5858 -1.5926 2.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8487 -115.7586 -120.3017 -7.1175 3.9855 -2.0142

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