GENERAL INFO

Title: 000148419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 1 O 2
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: -1153.21872435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0064 3.1641 -1.0560 3.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3936 -113.9186 -106.9137 1.8625 -5.9237 -3.7092

JOB |

Energies

Energy Value Units
SCF Done: -1153.21872788 Eh
Zero-point correction 0.275092 Eh
Thermal correction to Energy 0.292988 Eh
Thermal correction to Enthalpy 0.293932 Eh
Thermal correction to Gibbs Free Energy 0.228843 Eh
Sum of electronic and zero-point Energies -1152.943636 Eh
Sum of electronic and thermal Energies -1152.925740 Eh
Sum of electronic and thermal Enthalpies -1152.924796 Eh
Sum of electronic and thermal Free Energies -1152.989884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1414 3.0604 1.0947 3.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0906 -113.9521 -107.3785 -3.1100 -6.4774 2.8571

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