GENERAL INFO

Title: 000104714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1197.02040627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8217 2.2557 -0.7426 6.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2082 -126.7248 -120.3997 -11.3482 4.1858 3.0641

JOB |

Energies

Energy Value Units
SCF Done: -1197.02034726 Eh
Zero-point correction 0.376904 Eh
Thermal correction to Energy 0.397942 Eh
Thermal correction to Enthalpy 0.398887 Eh
Thermal correction to Gibbs Free Energy 0.322359 Eh
Sum of electronic and zero-point Energies -1196.643443 Eh
Sum of electronic and thermal Energies -1196.622405 Eh
Sum of electronic and thermal Enthalpies -1196.621461 Eh
Sum of electronic and thermal Free Energies -1196.697989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8583 -1.9000 -1.2653 6.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5025 -124.1990 -122.1752 -7.9072 -7.2545 -3.9208

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