GENERAL INFO

Title: 000170393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: -1389.89475887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5945 1.1648 2.4063 2.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2820 -150.5376 -155.3135 -6.5951 -7.8119 -4.4324

JOB |

Energies

Energy Value Units
SCF Done: -1389.89481533 Eh
Zero-point correction 0.462267 Eh
Thermal correction to Energy 0.489411 Eh
Thermal correction to Enthalpy 0.490356 Eh
Thermal correction to Gibbs Free Energy 0.404402 Eh
Sum of electronic and zero-point Energies -1389.432548 Eh
Sum of electronic and thermal Energies -1389.405404 Eh
Sum of electronic and thermal Enthalpies -1389.404460 Eh
Sum of electronic and thermal Free Energies -1389.490413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7618 1.3114 -2.2805 2.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6057 -149.9604 -153.9688 7.8509 -7.5658 3.7570

Report data Creative Commons License
This HTML file Creative Commons License