GENERAL INFO

Title: 000244505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21ClO2
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: -1117.52030664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7058 -0.2135 1.0725 2.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6428 -106.4984 -102.5921 0.0761 -4.3537 3.0802

JOB |

Energies

Energy Value Units
SCF Done: -1117.52007229 Eh
Zero-point correction 0.316494 Eh
Thermal correction to Energy 0.332717 Eh
Thermal correction to Enthalpy 0.333661 Eh
Thermal correction to Gibbs Free Energy 0.273721 Eh
Sum of electronic and zero-point Energies -1117.203578 Eh
Sum of electronic and thermal Energies -1117.187356 Eh
Sum of electronic and thermal Enthalpies -1117.186411 Eh
Sum of electronic and thermal Free Energies -1117.246352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8358 0.4533 -0.7270 2.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9384 -103.3179 -104.7146 1.9918 -1.9940 -3.5250

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