GENERAL INFO

Title: 000129282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 8
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: -1180.38178449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1069 1.2124 -1.8665 3.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3032 -122.3947 -131.6044 -3.3674 2.7213 -6.0974

JOB |

Energies

Energy Value Units
SCF Done: -1180.38179135 Eh
Zero-point correction 0.267870 Eh
Thermal correction to Energy 0.290929 Eh
Thermal correction to Enthalpy 0.291873 Eh
Thermal correction to Gibbs Free Energy 0.209223 Eh
Sum of electronic and zero-point Energies -1180.113921 Eh
Sum of electronic and thermal Energies -1180.090863 Eh
Sum of electronic and thermal Enthalpies -1180.089919 Eh
Sum of electronic and thermal Free Energies -1180.172569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1637 -1.1392 1.8473 3.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5157 -122.8335 -130.9510 3.0359 -2.2837 -6.4642

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