GENERAL INFO

Title: 000251823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O4
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: -729.942227704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1019 0.6413 1.3273 1.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4939 -95.5402 -84.1694 -1.5235 -2.8989 2.0730

JOB |

Energies

Energy Value Units
SCF Done: -729.942220580 Eh
Zero-point correction 0.272405 Eh
Thermal correction to Energy 0.290445 Eh
Thermal correction to Enthalpy 0.291389 Eh
Thermal correction to Gibbs Free Energy 0.224908 Eh
Sum of electronic and zero-point Energies -729.669816 Eh
Sum of electronic and thermal Energies -729.651776 Eh
Sum of electronic and thermal Enthalpies -729.650832 Eh
Sum of electronic and thermal Free Energies -729.717312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0447 1.2910 -0.7171 1.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2413 -84.7818 -95.3736 -2.2636 0.6433 -2.4954

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