GENERAL INFO

Title: 000021320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 1 O 5
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: -1649.74905419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6279 1.1374 -0.8606 5.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2888 -163.4950 -166.7344 11.8162 17.8119 7.4294

JOB |

Energies

Energy Value Units
SCF Done: -1649.74902066 Eh
Zero-point correction 0.417399 Eh
Thermal correction to Energy 0.443294 Eh
Thermal correction to Enthalpy 0.444238 Eh
Thermal correction to Gibbs Free Energy 0.363388 Eh
Sum of electronic and zero-point Energies -1649.331622 Eh
Sum of electronic and thermal Energies -1649.305727 Eh
Sum of electronic and thermal Enthalpies -1649.304783 Eh
Sum of electronic and thermal Free Energies -1649.385632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5396 1.4754 0.9248 5.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5433 -161.1723 -167.7182 -7.5396 16.2048 -8.4379

Report data Creative Commons License
This HTML file Creative Commons License