GENERAL INFO

Title: 000288155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21ClO
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: -1042.40628397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4537 -3.1894 -0.8241 3.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3735 -108.6331 -102.4000 0.1321 9.1771 4.9429

JOB |

Energies

Energy Value Units
SCF Done: -1042.40620505 Eh
Zero-point correction 0.312900 Eh
Thermal correction to Energy 0.328427 Eh
Thermal correction to Enthalpy 0.329371 Eh
Thermal correction to Gibbs Free Energy 0.271335 Eh
Sum of electronic and zero-point Energies -1042.093306 Eh
Sum of electronic and thermal Energies -1042.077778 Eh
Sum of electronic and thermal Enthalpies -1042.076834 Eh
Sum of electronic and thermal Free Energies -1042.134870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6115 -3.1442 0.6938 3.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5899 -109.0403 -100.2972 0.7687 8.9477 -5.4221

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