GENERAL INFO

Title: 000006266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Cl 1 O 4
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: -1458.03918155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0562 2.5704 1.1724 3.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0780 -143.6420 -140.4394 -5.0376 1.0965 -2.6094

JOB |

Energies

Energy Value Units
SCF Done: -1458.03915316 Eh
Zero-point correction 0.347517 Eh
Thermal correction to Energy 0.371908 Eh
Thermal correction to Enthalpy 0.372853 Eh
Thermal correction to Gibbs Free Energy 0.290056 Eh
Sum of electronic and zero-point Energies -1457.691636 Eh
Sum of electronic and thermal Energies -1457.667245 Eh
Sum of electronic and thermal Enthalpies -1457.666301 Eh
Sum of electronic and thermal Free Energies -1457.749097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1043 -1.9326 2.0353 3.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5198 -141.4330 -142.6109 -4.0634 1.4566 2.6980

Report data Creative Commons License
This HTML file Creative Commons License