GENERAL INFO

Title: 000244772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClO
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: -1114.90769871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7252 1.9378 -1.6832 3.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2387 -102.8554 -103.6372 0.0960 1.6898 3.2595

JOB |

Energies

Energy Value Units
SCF Done: -1114.90766894 Eh
Zero-point correction 0.256139 Eh
Thermal correction to Energy 0.271847 Eh
Thermal correction to Enthalpy 0.272791 Eh
Thermal correction to Gibbs Free Energy 0.209230 Eh
Sum of electronic and zero-point Energies -1114.651530 Eh
Sum of electronic and thermal Energies -1114.635822 Eh
Sum of electronic and thermal Enthalpies -1114.634878 Eh
Sum of electronic and thermal Free Energies -1114.698439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9500 1.5104 1.7408 3.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0567 -102.0236 -104.0918 -2.1008 0.4570 -2.8316

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