GENERAL INFO

Title: 000110763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -879.051455965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2432 -0.8851 0.6879 2.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8471 -93.7551 -102.0863 -9.4495 -12.1078 -0.8638

JOB |

Energies

Energy Value Units
SCF Done: -879.051408534 Eh
Zero-point correction 0.256781 Eh
Thermal correction to Energy 0.276638 Eh
Thermal correction to Enthalpy 0.277582 Eh
Thermal correction to Gibbs Free Energy 0.206276 Eh
Sum of electronic and zero-point Energies -878.794628 Eh
Sum of electronic and thermal Energies -878.774771 Eh
Sum of electronic and thermal Enthalpies -878.773827 Eh
Sum of electronic and thermal Free Energies -878.845132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5626 -2.2815 -0.8773 2.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5236 -85.1514 -104.3970 -2.9435 -8.1109 -8.1708

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