GENERAL INFO

Title: 000239888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O4
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: -652.626698703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9052 0.2444 -3.0475 3.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0832 -81.9820 -81.2480 -7.1768 2.3276 -3.1022

JOB |

Energies

Energy Value Units
SCF Done: -652.626726104 Eh
Zero-point correction 0.242272 Eh
Thermal correction to Energy 0.255871 Eh
Thermal correction to Enthalpy 0.256815 Eh
Thermal correction to Gibbs Free Energy 0.201407 Eh
Sum of electronic and zero-point Energies -652.384454 Eh
Sum of electronic and thermal Energies -652.370855 Eh
Sum of electronic and thermal Enthalpies -652.369911 Eh
Sum of electronic and thermal Free Energies -652.425319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6013 -0.1126 3.1296 3.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2062 -82.9984 -80.5476 6.9169 2.4064 2.1195

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