GENERAL INFO

Title: 000236683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O3
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: -617.908562763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8654 0.3890 0.2666 0.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3694 -77.6902 -77.2697 -3.9458 -7.6129 -2.8405

JOB |

Energies

Energy Value Units
SCF Done: -617.908550451 Eh
Zero-point correction 0.288449 Eh
Thermal correction to Energy 0.304385 Eh
Thermal correction to Enthalpy 0.305329 Eh
Thermal correction to Gibbs Free Energy 0.241998 Eh
Sum of electronic and zero-point Energies -617.620102 Eh
Sum of electronic and thermal Energies -617.604165 Eh
Sum of electronic and thermal Enthalpies -617.603221 Eh
Sum of electronic and thermal Free Energies -617.666552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8641 0.4202 -0.2195 0.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3995 -78.2717 -76.6240 4.8672 -6.9503 2.7870

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