GENERAL INFO

Title: 000028011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1191.25373381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1649 -1.8794 0.1316 4.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6954 -105.6094 -115.5850 -12.3854 -3.1135 -0.3368

JOB |

Energies

Energy Value Units
SCF Done: -1191.25375948 Eh
Zero-point correction 0.282559 Eh
Thermal correction to Energy 0.299408 Eh
Thermal correction to Enthalpy 0.300352 Eh
Thermal correction to Gibbs Free Energy 0.239120 Eh
Sum of electronic and zero-point Energies -1190.971201 Eh
Sum of electronic and thermal Energies -1190.954352 Eh
Sum of electronic and thermal Enthalpies -1190.953407 Eh
Sum of electronic and thermal Free Energies -1191.014640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3511 -1.3710 0.2853 4.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8413 -102.6328 -115.4557 -10.3237 -2.6237 -0.0967

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