GENERAL INFO

Title: 000294534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186182
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: -652.602482076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1275 -2.2171 3.4139 4.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9313 -80.3082 -75.0858 -2.4716 -0.9659 3.7406

JOB |

Energies

Energy Value Units
SCF Done: -652.602425019 Eh
Zero-point correction 0.238042 Eh
Thermal correction to Energy 0.254400 Eh
Thermal correction to Enthalpy 0.255344 Eh
Thermal correction to Gibbs Free Energy 0.192950 Eh
Sum of electronic and zero-point Energies -652.364383 Eh
Sum of electronic and thermal Energies -652.348025 Eh
Sum of electronic and thermal Enthalpies -652.347081 Eh
Sum of electronic and thermal Free Energies -652.409475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2387 -3.8972 -1.6116 4.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4896 -82.7071 -73.8956 0.4687 -1.8336 0.5214

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