GENERAL INFO

Title: 000107022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 Cl 1 O 3
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: -1077.31424347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6776 0.2700 -0.7460 2.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7426 -87.4258 -94.8618 -7.8068 -6.4000 4.4002

JOB |

Energies

Energy Value Units
SCF Done: -1077.31420823 Eh
Zero-point correction 0.276427 Eh
Thermal correction to Energy 0.293545 Eh
Thermal correction to Enthalpy 0.294489 Eh
Thermal correction to Gibbs Free Energy 0.229542 Eh
Sum of electronic and zero-point Energies -1077.037781 Eh
Sum of electronic and thermal Energies -1077.020663 Eh
Sum of electronic and thermal Enthalpies -1077.019719 Eh
Sum of electronic and thermal Free Energies -1077.084666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7246 0.2924 0.5374 2.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2110 -94.5758 -88.9012 3.5860 -10.3631 -3.5283

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