GENERAL INFO

Title: 000183951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113013
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: -878.732529148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5169 0.4708 2.2317 3.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6214 -102.4971 -102.9350 -0.5149 -7.0541 -3.5336

JOB |

Energies

Energy Value Units
SCF Done: -878.732479819 Eh
Zero-point correction 0.248183 Eh
Thermal correction to Energy 0.264317 Eh
Thermal correction to Enthalpy 0.265261 Eh
Thermal correction to Gibbs Free Energy 0.201360 Eh
Sum of electronic and zero-point Energies -878.484297 Eh
Sum of electronic and thermal Energies -878.468163 Eh
Sum of electronic and thermal Enthalpies -878.467219 Eh
Sum of electronic and thermal Free Energies -878.531120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4786 -0.0774 2.3201 3.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2944 -101.0916 -104.1328 0.9155 6.6970 3.2295

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