GENERAL INFO

Title: 000033654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21740
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: -1153.18677320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1778 1.8263 0.0098 2.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2266 -107.6457 -103.5352 -4.1428 -0.7838 -1.3095

JOB |

Energies

Energy Value Units
SCF Done: -1153.18675760 Eh
Zero-point correction 0.274760 Eh
Thermal correction to Energy 0.292236 Eh
Thermal correction to Enthalpy 0.293181 Eh
Thermal correction to Gibbs Free Energy 0.227855 Eh
Sum of electronic and zero-point Energies -1152.911998 Eh
Sum of electronic and thermal Energies -1152.894521 Eh
Sum of electronic and thermal Enthalpies -1152.893577 Eh
Sum of electronic and thermal Free Energies -1152.958903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0981 -1.8608 -0.2349 2.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8844 -107.1322 -103.2386 -3.7979 0.1358 0.7219

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