GENERAL INFO

Title: 000222946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132247
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: -652.587990702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2666 0.7851 -1.6965 1.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2448 -79.0722 -78.4645 -5.5753 3.9201 2.0194

JOB |

Energies

Energy Value Units
SCF Done: -652.587973413 Eh
Zero-point correction 0.239289 Eh
Thermal correction to Energy 0.255277 Eh
Thermal correction to Enthalpy 0.256221 Eh
Thermal correction to Gibbs Free Energy 0.192592 Eh
Sum of electronic and zero-point Energies -652.348685 Eh
Sum of electronic and thermal Energies -652.332697 Eh
Sum of electronic and thermal Enthalpies -652.331752 Eh
Sum of electronic and thermal Free Energies -652.395382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3478 0.6286 1.7462 1.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4645 -79.4928 -79.0237 4.1712 3.7834 -2.5687

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