GENERAL INFO

Title: 000222014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21ClO2
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: -1193.62732811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2621 -1.0176 -0.0836 1.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1817 -116.8000 -115.9944 -1.2889 -6.2803 -0.8325

JOB |

Energies

Energy Value Units
SCF Done: -1193.62723966 Eh
Zero-point correction 0.325557 Eh
Thermal correction to Energy 0.344298 Eh
Thermal correction to Enthalpy 0.345242 Eh
Thermal correction to Gibbs Free Energy 0.278569 Eh
Sum of electronic and zero-point Energies -1193.301682 Eh
Sum of electronic and thermal Energies -1193.282942 Eh
Sum of electronic and thermal Enthalpies -1193.281998 Eh
Sum of electronic and thermal Free Energies -1193.348670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3230 -0.9227 0.1804 1.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4482 -116.3966 -116.0463 -0.1644 -6.3587 1.3181

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