GENERAL INFO

Title: 000243669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O5
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: -766.999618185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5852 1.7112 0.4304 2.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1099 -87.9330 -90.4805 -3.7584 -0.5373 2.0843

JOB |

Energies

Energy Value Units
SCF Done: -766.999588366 Eh
Zero-point correction 0.273229 Eh
Thermal correction to Energy 0.290712 Eh
Thermal correction to Enthalpy 0.291656 Eh
Thermal correction to Gibbs Free Energy 0.225887 Eh
Sum of electronic and zero-point Energies -766.726359 Eh
Sum of electronic and thermal Energies -766.708877 Eh
Sum of electronic and thermal Enthalpies -766.707933 Eh
Sum of electronic and thermal Free Energies -766.773701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4910 -1.8111 -0.3515 2.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5331 -87.4469 -91.7071 -3.0754 -1.2958 -0.5962

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