GENERAL INFO

Title: 000078793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 6
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: -1031.15277516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.9370 0.0007 2.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2240 -114.6124 -118.5730 -0.0020 9.5994 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1031.15277741 Eh
Zero-point correction 0.287535 Eh
Thermal correction to Energy 0.305199 Eh
Thermal correction to Enthalpy 0.306143 Eh
Thermal correction to Gibbs Free Energy 0.240107 Eh
Sum of electronic and zero-point Energies -1030.865243 Eh
Sum of electronic and thermal Energies -1030.847579 Eh
Sum of electronic and thermal Enthalpies -1030.846635 Eh
Sum of electronic and thermal Free Energies -1030.912671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.9370 -0.0001 2.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3535 -114.8091 -118.4433 0.0002 9.7283 0.0000

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