GENERAL INFO

Title: 000066741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1070.52563473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 -5.0467 -2.0100 5.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3433 -123.9432 -134.1730 -0.0225 0.0283 -5.4432

JOB |

Energies

Energy Value Units
SCF Done: -1070.52559583 Eh
Zero-point correction 0.309697 Eh
Thermal correction to Energy 0.333106 Eh
Thermal correction to Enthalpy 0.334050 Eh
Thermal correction to Gibbs Free Energy 0.250008 Eh
Sum of electronic and zero-point Energies -1070.215899 Eh
Sum of electronic and thermal Energies -1070.192490 Eh
Sum of electronic and thermal Enthalpies -1070.191546 Eh
Sum of electronic and thermal Free Energies -1070.275588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 3.6997 -3.9779 5.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3446 -135.9249 -125.2582 -0.0214 -0.0219 1.9521

Report data Creative Commons License
This HTML file Creative Commons License