GENERAL INFO

Title: 000249825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O6
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: -993.154880098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3173 0.1112 1.6593 1.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5453 -112.9636 -113.8975 4.2464 -8.6947 -4.9926

JOB |

Energies

Energy Value Units
SCF Done: -993.154897737 Eh
Zero-point correction 0.275250 Eh
Thermal correction to Energy 0.297192 Eh
Thermal correction to Enthalpy 0.298136 Eh
Thermal correction to Gibbs Free Energy 0.221721 Eh
Sum of electronic and zero-point Energies -992.879648 Eh
Sum of electronic and thermal Energies -992.857706 Eh
Sum of electronic and thermal Enthalpies -992.856762 Eh
Sum of electronic and thermal Free Energies -992.933177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2342 0.5081 1.5974 1.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7469 -111.5357 -116.1697 3.8348 6.8223 2.5758

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