GENERAL INFO

Title: 000185518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111043
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: -879.885906196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0263 0.9314 -0.8421 3.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9872 -94.2626 -105.2576 -4.0255 -2.1339 0.0357

JOB |

Energies

Energy Value Units
SCF Done: -879.885918998 Eh
Zero-point correction 0.266249 Eh
Thermal correction to Energy 0.285698 Eh
Thermal correction to Enthalpy 0.286642 Eh
Thermal correction to Gibbs Free Energy 0.217221 Eh
Sum of electronic and zero-point Energies -879.619670 Eh
Sum of electronic and thermal Energies -879.600221 Eh
Sum of electronic and thermal Enthalpies -879.599277 Eh
Sum of electronic and thermal Free Energies -879.668698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9070 1.1498 0.9812 3.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4534 -93.5703 -105.1780 3.8433 -1.4218 0.2444

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