GENERAL INFO

Title: 000102555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 5
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: -881.160738670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1012 -2.1929 1.2580 2.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8140 -101.7688 -106.9620 -9.4526 -6.6668 -1.4018

JOB |

Energies

Energy Value Units
SCF Done: -881.160667223 Eh
Zero-point correction 0.289637 Eh
Thermal correction to Energy 0.309471 Eh
Thermal correction to Enthalpy 0.310415 Eh
Thermal correction to Gibbs Free Energy 0.239561 Eh
Sum of electronic and zero-point Energies -880.871030 Eh
Sum of electronic and thermal Energies -880.851196 Eh
Sum of electronic and thermal Enthalpies -880.850252 Eh
Sum of electronic and thermal Free Energies -880.921107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 1.9500 -1.6130 2.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1338 -103.3120 -106.7734 12.0903 4.1499 -1.7944

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