GENERAL INFO

Title: 000164274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -878.792823907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4797 3.8016 1.7485 5.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4239 -107.1160 -105.0518 16.8241 12.0990 5.5310

JOB |

Energies

Energy Value Units
SCF Done: -878.792821904 Eh
Zero-point correction 0.249750 Eh
Thermal correction to Energy 0.265378 Eh
Thermal correction to Enthalpy 0.266323 Eh
Thermal correction to Gibbs Free Energy 0.206681 Eh
Sum of electronic and zero-point Energies -878.543072 Eh
Sum of electronic and thermal Energies -878.527444 Eh
Sum of electronic and thermal Enthalpies -878.526499 Eh
Sum of electronic and thermal Free Energies -878.586141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4608 -3.7940 -1.8012 5.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1369 -106.8475 -105.9264 -16.8488 -11.4336 5.1248

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