GENERAL INFO

Title: 000083136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 10
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: -1296.20554958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3007 2.7996 -0.3025 2.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2184 -153.0498 -149.0050 -0.5427 -10.3656 -3.4795

JOB |

Energies

Energy Value Units
SCF Done: -1296.20556797 Eh
Zero-point correction 0.335032 Eh
Thermal correction to Energy 0.362552 Eh
Thermal correction to Enthalpy 0.363496 Eh
Thermal correction to Gibbs Free Energy 0.272484 Eh
Sum of electronic and zero-point Energies -1295.870536 Eh
Sum of electronic and thermal Energies -1295.843016 Eh
Sum of electronic and thermal Enthalpies -1295.842072 Eh
Sum of electronic and thermal Free Energies -1295.933084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3624 2.7974 -0.2480 2.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2821 -152.7134 -149.0377 0.2963 -10.4406 -3.7981

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