GENERAL INFO

Title: 000231489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O5
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: -879.976380019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7003 -2.5354 -2.1012 3.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7316 -100.2470 -112.3188 -9.9896 14.8006 -0.8680

JOB |

Energies

Energy Value Units
SCF Done: -879.976417369 Eh
Zero-point correction 0.269804 Eh
Thermal correction to Energy 0.286775 Eh
Thermal correction to Enthalpy 0.287719 Eh
Thermal correction to Gibbs Free Energy 0.221988 Eh
Sum of electronic and zero-point Energies -879.706614 Eh
Sum of electronic and thermal Energies -879.689642 Eh
Sum of electronic and thermal Enthalpies -879.688698 Eh
Sum of electronic and thermal Free Energies -879.754429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0743 -2.9338 -1.2533 3.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9904 -102.3533 -107.4253 -5.2097 18.1977 -2.6484

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