GENERAL INFO

Title: 000081766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 4
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: -652.578751456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4455 -0.7344 -1.0239 1.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6776 -69.3586 -79.7557 3.4218 10.2978 -0.8990

JOB |

Energies

Energy Value Units
SCF Done: -652.578746534 Eh
Zero-point correction 0.239458 Eh
Thermal correction to Energy 0.255516 Eh
Thermal correction to Enthalpy 0.256460 Eh
Thermal correction to Gibbs Free Energy 0.192001 Eh
Sum of electronic and zero-point Energies -652.339289 Eh
Sum of electronic and thermal Energies -652.323231 Eh
Sum of electronic and thermal Enthalpies -652.322286 Eh
Sum of electronic and thermal Free Energies -652.386745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4411 0.7871 -0.9906 1.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0503 -69.4733 -79.7219 4.0799 -10.2416 1.4554

Report data Creative Commons License
This HTML file Creative Commons License