GENERAL INFO

Title: 000073581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -1182.75581262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2290 2.1303 -1.0982 8.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6239 -142.7992 -154.1160 -6.6669 6.7394 6.4199

JOB |

Energies

Energy Value Units
SCF Done: -1182.75578814 Eh
Zero-point correction 0.315606 Eh
Thermal correction to Energy 0.336691 Eh
Thermal correction to Enthalpy 0.337635 Eh
Thermal correction to Gibbs Free Energy 0.268532 Eh
Sum of electronic and zero-point Energies -1182.440182 Eh
Sum of electronic and thermal Energies -1182.419097 Eh
Sum of electronic and thermal Enthalpies -1182.418153 Eh
Sum of electronic and thermal Free Energies -1182.487256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4336 -0.8931 -1.2385 8.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2681 -146.4307 -152.2519 -6.2041 -4.9652 -8.1140

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