GENERAL INFO

Title: 000065286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 Cl 1 O 1
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: -1158.94755383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1049 -1.0968 -0.1760 1.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1677 -117.6337 -121.6857 1.1146 0.8370 0.9315

JOB |

Energies

Energy Value Units
SCF Done: -1158.94754731 Eh
Zero-point correction 0.369402 Eh
Thermal correction to Energy 0.390421 Eh
Thermal correction to Enthalpy 0.391366 Eh
Thermal correction to Gibbs Free Energy 0.320440 Eh
Sum of electronic and zero-point Energies -1158.578146 Eh
Sum of electronic and thermal Energies -1158.557126 Eh
Sum of electronic and thermal Enthalpies -1158.556182 Eh
Sum of electronic and thermal Free Energies -1158.627107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1556 -1.0490 -0.1412 1.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9791 -117.3077 -121.7311 1.2253 0.8462 0.8407

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