GENERAL INFO

Title: 000221634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O4
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: -691.888541987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 1.1592 -0.8525 1.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1268 -83.2404 -89.8598 -5.5467 -2.3503 2.7527

JOB |

Energies

Energy Value Units
SCF Done: -691.888544874 Eh
Zero-point correction 0.269152 Eh
Thermal correction to Energy 0.285408 Eh
Thermal correction to Enthalpy 0.286352 Eh
Thermal correction to Gibbs Free Energy 0.223162 Eh
Sum of electronic and zero-point Energies -691.619393 Eh
Sum of electronic and thermal Energies -691.603137 Eh
Sum of electronic and thermal Enthalpies -691.602193 Eh
Sum of electronic and thermal Free Energies -691.665383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0320 0.8662 -1.1484 1.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4830 -82.0200 -90.8990 -6.2791 -1.5274 0.8194

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