GENERAL INFO

Title: 000254445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21ClO2
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: -1079.48908383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2920 -2.4016 1.4466 4.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5876 -101.5250 -99.5162 8.2045 -5.9202 3.9231

JOB |

Energies

Energy Value Units
SCF Done: -1079.48911472 Eh
Zero-point correction 0.309842 Eh
Thermal correction to Energy 0.326117 Eh
Thermal correction to Enthalpy 0.327061 Eh
Thermal correction to Gibbs Free Energy 0.264693 Eh
Sum of electronic and zero-point Energies -1079.179273 Eh
Sum of electronic and thermal Energies -1079.162998 Eh
Sum of electronic and thermal Enthalpies -1079.162053 Eh
Sum of electronic and thermal Free Energies -1079.224422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8048 1.1354 -1.7129 4.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9603 -96.8837 -100.5461 -2.4192 7.3851 1.5987

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