GENERAL INFO

Title: 000226487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O5
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: -878.788364632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9998 2.6407 2.2452 4.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9123 -104.8346 -108.1715 1.2815 -9.1215 -0.2732

JOB |

Energies

Energy Value Units
SCF Done: -878.788375397 Eh
Zero-point correction 0.243138 Eh
Thermal correction to Energy 0.262504 Eh
Thermal correction to Enthalpy 0.263449 Eh
Thermal correction to Gibbs Free Energy 0.192211 Eh
Sum of electronic and zero-point Energies -878.545238 Eh
Sum of electronic and thermal Energies -878.525871 Eh
Sum of electronic and thermal Enthalpies -878.524927 Eh
Sum of electronic and thermal Free Energies -878.596165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0347 2.8199 -1.9613 4.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4533 -105.2852 -108.2494 -0.6512 -9.0504 0.7742

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