GENERAL INFO

Title: 000241109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148131
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: -691.852171243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4228 1.7412 3.3752 3.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7301 -81.6448 -88.1016 -0.7314 1.8154 -1.0166

JOB |

Energies

Energy Value Units
SCF Done: -691.852163723 Eh
Zero-point correction 0.266939 Eh
Thermal correction to Energy 0.284545 Eh
Thermal correction to Enthalpy 0.285489 Eh
Thermal correction to Gibbs Free Energy 0.218633 Eh
Sum of electronic and zero-point Energies -691.585225 Eh
Sum of electronic and thermal Energies -691.567619 Eh
Sum of electronic and thermal Enthalpies -691.566675 Eh
Sum of electronic and thermal Free Energies -691.633531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4761 1.3596 -3.5396 3.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6948 -81.5962 -88.7581 1.0586 1.5425 0.5424

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