GENERAL INFO

Title: 000254727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157092
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: -691.834661713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1361 1.7888 1.1545 2.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9720 -79.4537 -81.0931 2.6404 7.6746 -4.0668

JOB |

Energies

Energy Value Units
SCF Done: -691.834662816 Eh
Zero-point correction 0.266916 Eh
Thermal correction to Energy 0.283236 Eh
Thermal correction to Enthalpy 0.284181 Eh
Thermal correction to Gibbs Free Energy 0.220077 Eh
Sum of electronic and zero-point Energies -691.567747 Eh
Sum of electronic and thermal Energies -691.551426 Eh
Sum of electronic and thermal Enthalpies -691.550482 Eh
Sum of electronic and thermal Free Energies -691.614586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9307 -1.7514 -1.3748 2.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5162 -78.0463 -82.3017 -0.4815 -8.7785 -2.6993

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