GENERAL INFO

Title: 000239564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO2
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: -1115.12563736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2237 1.8308 -1.7898 3.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1921 -105.1904 -103.6972 -9.9993 3.0428 -4.8663

JOB |

Energies

Energy Value Units
SCF Done: -1115.12563565 Eh
Zero-point correction 0.271224 Eh
Thermal correction to Energy 0.287299 Eh
Thermal correction to Enthalpy 0.288243 Eh
Thermal correction to Gibbs Free Energy 0.225241 Eh
Sum of electronic and zero-point Energies -1114.854411 Eh
Sum of electronic and thermal Energies -1114.838337 Eh
Sum of electronic and thermal Enthalpies -1114.837393 Eh
Sum of electronic and thermal Free Energies -1114.900394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0959 -0.3559 2.6428 3.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7078 -108.5044 -100.3655 6.2990 -7.4626 -1.4861

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