GENERAL INFO

Title: 000229830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29ClO
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: -1237.43015941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2434 0.0117 -1.7237 2.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8666 -123.1896 -136.9410 0.0056 6.8457 0.0319

JOB |

Energies

Energy Value Units
SCF Done: -1237.43019139 Eh
Zero-point correction 0.423158 Eh
Thermal correction to Energy 0.447145 Eh
Thermal correction to Enthalpy 0.448090 Eh
Thermal correction to Gibbs Free Energy 0.372354 Eh
Sum of electronic and zero-point Energies -1237.007034 Eh
Sum of electronic and thermal Energies -1236.983046 Eh
Sum of electronic and thermal Enthalpies -1236.982102 Eh
Sum of electronic and thermal Free Energies -1237.057837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1599 -0.0023 -1.8275 2.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0262 -123.1899 -136.0149 -0.0168 6.8608 0.0094

Report data Creative Commons License
This HTML file Creative Commons License