GENERAL INFO

Title: 000194402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1181.55073550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4232 -2.0701 2.8547 4.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3324 -137.6872 -128.3427 9.4442 3.7506 0.9728

JOB |

Energies

Energy Value Units
SCF Done: -1181.55077106 Eh
Zero-point correction 0.291835 Eh
Thermal correction to Energy 0.313069 Eh
Thermal correction to Enthalpy 0.314013 Eh
Thermal correction to Gibbs Free Energy 0.242834 Eh
Sum of electronic and zero-point Energies -1181.258936 Eh
Sum of electronic and thermal Energies -1181.237702 Eh
Sum of electronic and thermal Enthalpies -1181.236758 Eh
Sum of electronic and thermal Free Energies -1181.307937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6371 -2.2086 2.4604 4.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2554 -137.1084 -128.9477 9.6894 4.2279 -0.0817

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