GENERAL INFO

Title: 000047371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -803.617613695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0251 -5.1117 -0.5220 5.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7086 -87.5851 -99.6843 -7.1741 3.7554 -2.9279

JOB |

Energies

Energy Value Units
SCF Done: -803.617592846 Eh
Zero-point correction 0.241643 Eh
Thermal correction to Energy 0.258509 Eh
Thermal correction to Enthalpy 0.259454 Eh
Thermal correction to Gibbs Free Energy 0.196936 Eh
Sum of electronic and zero-point Energies -803.375950 Eh
Sum of electronic and thermal Energies -803.359084 Eh
Sum of electronic and thermal Enthalpies -803.358139 Eh
Sum of electronic and thermal Free Energies -803.420657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9635 4.4458 1.3972 5.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1766 -84.3030 -99.8784 2.2860 -1.7251 -2.3369

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