GENERAL INFO

Title: 000178930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104268
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: -878.745520841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9684 0.8344 -0.1904 3.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4090 -95.0550 -103.7223 9.9656 1.4547 4.1328

JOB |

Energies

Energy Value Units
SCF Done: -878.745543144 Eh
Zero-point correction 0.244114 Eh
Thermal correction to Energy 0.262762 Eh
Thermal correction to Enthalpy 0.263706 Eh
Thermal correction to Gibbs Free Energy 0.196853 Eh
Sum of electronic and zero-point Energies -878.501429 Eh
Sum of electronic and thermal Energies -878.482781 Eh
Sum of electronic and thermal Enthalpies -878.481837 Eh
Sum of electronic and thermal Free Energies -878.548690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9325 0.9598 -0.1496 3.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7628 -93.5601 -104.1719 9.0641 -0.0023 3.7358

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