GENERAL INFO

Title: 000185119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 6
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: -1110.88739778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6935 -1.5661 -1.4540 4.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7670 -118.0545 -149.3924 -6.6218 10.4612 0.9599

JOB |

Energies

Energy Value Units
SCF Done: -1110.88739440 Eh
Zero-point correction 0.362895 Eh
Thermal correction to Energy 0.385504 Eh
Thermal correction to Enthalpy 0.386448 Eh
Thermal correction to Gibbs Free Energy 0.312076 Eh
Sum of electronic and zero-point Energies -1110.524500 Eh
Sum of electronic and thermal Energies -1110.501891 Eh
Sum of electronic and thermal Enthalpies -1110.500947 Eh
Sum of electronic and thermal Free Energies -1110.575319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4453 0.9273 2.3397 4.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7554 -117.8474 -145.0793 5.7032 -8.3193 3.8625

Report data Creative Commons License
This HTML file Creative Commons License