GENERAL INFO

Title: 000148214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -993.211049746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6411 0.0011 0.0000 2.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3316 -121.6462 -122.5741 -0.0251 -0.0172 -12.5751

JOB |

Energies

Energy Value Units
SCF Done: -993.211075681 Eh
Zero-point correction 0.274691 Eh
Thermal correction to Energy 0.296415 Eh
Thermal correction to Enthalpy 0.297359 Eh
Thermal correction to Gibbs Free Energy 0.222912 Eh
Sum of electronic and zero-point Energies -992.936385 Eh
Sum of electronic and thermal Energies -992.914660 Eh
Sum of electronic and thermal Enthalpies -992.913716 Eh
Sum of electronic and thermal Free Energies -992.988163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6418 -0.0012 -0.0003 2.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2980 -130.8189 -113.4001 0.0090 0.0007 9.0824

Report data Creative Commons License
This HTML file Creative Commons License