GENERAL INFO

Title: 000185447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -879.891400899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5364 -1.0213 0.7632 1.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9928 -99.8733 -107.4723 -1.0415 7.1357 4.3603

JOB |

Energies

Energy Value Units
SCF Done: -879.891378666 Eh
Zero-point correction 0.266177 Eh
Thermal correction to Energy 0.285347 Eh
Thermal correction to Enthalpy 0.286291 Eh
Thermal correction to Gibbs Free Energy 0.217366 Eh
Sum of electronic and zero-point Energies -879.625202 Eh
Sum of electronic and thermal Energies -879.606032 Eh
Sum of electronic and thermal Enthalpies -879.605087 Eh
Sum of electronic and thermal Free Energies -879.674012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4487 -1.1905 0.6853 1.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5682 -100.6672 -106.9025 -0.5217 6.4212 5.5043

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