GENERAL INFO

Title: 000237214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144673
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: -691.873141266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2034 0.2080 -1.7934 1.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8057 -87.8351 -88.7698 -0.2769 -7.1482 3.6317

JOB |

Energies

Energy Value Units
SCF Done: -691.873094621 Eh
Zero-point correction 0.269393 Eh
Thermal correction to Energy 0.284678 Eh
Thermal correction to Enthalpy 0.285623 Eh
Thermal correction to Gibbs Free Energy 0.225128 Eh
Sum of electronic and zero-point Energies -691.603701 Eh
Sum of electronic and thermal Energies -691.588416 Eh
Sum of electronic and thermal Enthalpies -691.587472 Eh
Sum of electronic and thermal Free Energies -691.647967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1525 -1.8078 -0.0981 1.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2543 -88.4538 -87.3878 -7.1521 0.5016 -3.9554

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