GENERAL INFO

Title: 000274268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O6
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: -880.235724186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6293 3.3330 -1.5236 4.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3688 -110.1303 -95.1773 6.3391 6.7684 -7.8589

JOB |

Energies

Energy Value Units
SCF Done: -880.235732999 Eh
Zero-point correction 0.285199 Eh
Thermal correction to Energy 0.303599 Eh
Thermal correction to Enthalpy 0.304543 Eh
Thermal correction to Gibbs Free Energy 0.236412 Eh
Sum of electronic and zero-point Energies -879.950534 Eh
Sum of electronic and thermal Energies -879.932134 Eh
Sum of electronic and thermal Enthalpies -879.931190 Eh
Sum of electronic and thermal Free Energies -879.999321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6307 -3.5907 0.7272 4.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9413 -96.1607 -106.6102 1.8641 -10.1568 8.6534

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