GENERAL INFO

Title: 000228760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21ClO2
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: -1041.42566679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8913 -2.0941 0.0776 4.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2275 -97.4024 -91.5553 -12.8553 0.5302 0.1231

JOB |

Energies

Energy Value Units
SCF Done: -1041.42567123 Eh
Zero-point correction 0.301848 Eh
Thermal correction to Energy 0.319214 Eh
Thermal correction to Enthalpy 0.320158 Eh
Thermal correction to Gibbs Free Energy 0.253142 Eh
Sum of electronic and zero-point Energies -1041.123823 Eh
Sum of electronic and thermal Energies -1041.106457 Eh
Sum of electronic and thermal Enthalpies -1041.105513 Eh
Sum of electronic and thermal Free Energies -1041.172529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8701 -2.1342 0.0353 4.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6458 -97.7737 -91.5505 -12.3208 0.1960 -0.0118

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