GENERAL INFO

Title: 000128999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67412
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: -993.184055537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2272 -3.4620 0.9725 3.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5509 -115.2490 -116.1283 25.6837 2.5552 -3.2457

JOB |

Energies

Energy Value Units
SCF Done: -993.184105252 Eh
Zero-point correction 0.278207 Eh
Thermal correction to Energy 0.298485 Eh
Thermal correction to Enthalpy 0.299429 Eh
Thermal correction to Gibbs Free Energy 0.226566 Eh
Sum of electronic and zero-point Energies -992.905898 Eh
Sum of electronic and thermal Energies -992.885621 Eh
Sum of electronic and thermal Enthalpies -992.884676 Eh
Sum of electronic and thermal Free Energies -992.957539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8383 -3.6416 -0.6869 3.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5556 -120.1968 -116.6114 -24.3553 4.0015 4.9050

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