GENERAL INFO

Title: 000134978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1078.08316238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1047 4.2862 0.2280 4.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8693 -104.4134 -101.7225 2.7517 3.5305 0.5988

JOB |

Energies

Energy Value Units
SCF Done: -1078.08317054 Eh
Zero-point correction 0.271982 Eh
Thermal correction to Energy 0.288428 Eh
Thermal correction to Enthalpy 0.289372 Eh
Thermal correction to Gibbs Free Energy 0.227401 Eh
Sum of electronic and zero-point Energies -1077.811188 Eh
Sum of electronic and thermal Energies -1077.794743 Eh
Sum of electronic and thermal Enthalpies -1077.793799 Eh
Sum of electronic and thermal Free Energies -1077.855770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3133 4.2229 -0.2946 4.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6535 -104.0613 -101.5295 -5.1593 3.2785 -0.4602

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