GENERAL INFO

Title: 000089833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -877.836113391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4573 0.1600 1.1347 1.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8964 -87.2354 -108.5396 0.8431 6.2545 -7.5010

JOB |

Energies

Energy Value Units
SCF Done: -877.836125845 Eh
Zero-point correction 0.235469 Eh
Thermal correction to Energy 0.254459 Eh
Thermal correction to Enthalpy 0.255403 Eh
Thermal correction to Gibbs Free Energy 0.184035 Eh
Sum of electronic and zero-point Energies -877.600657 Eh
Sum of electronic and thermal Energies -877.581667 Eh
Sum of electronic and thermal Enthalpies -877.580723 Eh
Sum of electronic and thermal Free Energies -877.652091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4638 0.0968 1.1389 1.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9074 -86.2037 -109.4979 1.1414 5.9675 -6.0035

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