GENERAL INFO

Title: 000015382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12481
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: -652.653713717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3452 2.2343 -2.2603 3.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9797 -74.3539 -83.4595 5.7383 -1.1479 1.3475

JOB |

Energies

Energy Value Units
SCF Done: -652.653672200 Eh
Zero-point correction 0.239221 Eh
Thermal correction to Energy 0.254566 Eh
Thermal correction to Enthalpy 0.255510 Eh
Thermal correction to Gibbs Free Energy 0.196016 Eh
Sum of electronic and zero-point Energies -652.414451 Eh
Sum of electronic and thermal Energies -652.399106 Eh
Sum of electronic and thermal Enthalpies -652.398162 Eh
Sum of electronic and thermal Free Energies -652.457656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6598 2.2940 1.9726 3.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6322 -72.7841 -83.0244 -6.1533 -0.8409 -2.1137

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