GENERAL INFO

Title: 000104574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 1 O 1
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: -1040.01017524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1111 -0.5696 0.0007 2.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2930 -97.2527 -100.1156 -1.1053 -0.1104 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -1040.01017868 Eh
Zero-point correction 0.264633 Eh
Thermal correction to Energy 0.280106 Eh
Thermal correction to Enthalpy 0.281051 Eh
Thermal correction to Gibbs Free Energy 0.223518 Eh
Sum of electronic and zero-point Energies -1039.745546 Eh
Sum of electronic and thermal Energies -1039.730072 Eh
Sum of electronic and thermal Enthalpies -1039.729128 Eh
Sum of electronic and thermal Free Energies -1039.786661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0297 0.8135 0.0108 2.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1128 -97.6097 -100.1175 0.8150 0.0993 -0.0347

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