GENERAL INFO

Title: 000085549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 5
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: -727.714316704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3203 0.6691 0.1508 0.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3442 -76.9959 -83.4288 13.6069 19.0267 -3.8394

JOB |

Energies

Energy Value Units
SCF Done: -727.714285784 Eh
Zero-point correction 0.244135 Eh
Thermal correction to Energy 0.261082 Eh
Thermal correction to Enthalpy 0.262027 Eh
Thermal correction to Gibbs Free Energy 0.194400 Eh
Sum of electronic and zero-point Energies -727.470150 Eh
Sum of electronic and thermal Energies -727.453203 Eh
Sum of electronic and thermal Enthalpies -727.452259 Eh
Sum of electronic and thermal Free Energies -727.519886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3150 -0.6834 0.0814 0.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6137 -78.0701 -82.9419 15.5271 -17.6308 4.7315

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