GENERAL INFO

Title: 000105232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 Cl 1 O 2
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: -1312.55369271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0665 3.1383 1.6947 4.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4344 -141.9968 -133.6590 14.0705 9.0828 2.0876

JOB |

Energies

Energy Value Units
SCF Done: -1312.55367146 Eh
Zero-point correction 0.429958 Eh
Thermal correction to Energy 0.454216 Eh
Thermal correction to Enthalpy 0.455160 Eh
Thermal correction to Gibbs Free Energy 0.373640 Eh
Sum of electronic and zero-point Energies -1312.123714 Eh
Sum of electronic and thermal Energies -1312.099456 Eh
Sum of electronic and thermal Enthalpies -1312.098512 Eh
Sum of electronic and thermal Free Energies -1312.180031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9085 -3.2418 -1.6852 4.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4095 -138.7310 -133.8188 -15.0996 -8.2256 2.8919

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