GENERAL INFO

Title: 000040024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1033.55945811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4133 1.8370 0.7890 3.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3298 -122.5642 -122.8166 -0.9845 -10.3489 6.3827

JOB |

Energies

Energy Value Units
SCF Done: -1033.55951158 Eh
Zero-point correction 0.330279 Eh
Thermal correction to Energy 0.350145 Eh
Thermal correction to Enthalpy 0.351089 Eh
Thermal correction to Gibbs Free Energy 0.284267 Eh
Sum of electronic and zero-point Energies -1033.229233 Eh
Sum of electronic and thermal Energies -1033.209367 Eh
Sum of electronic and thermal Enthalpies -1033.208423 Eh
Sum of electronic and thermal Free Energies -1033.275245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4155 1.7132 1.0281 3.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5340 -123.9649 -121.2560 0.2039 -10.1499 6.0620

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