GENERAL INFO

Title: 000125950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65709
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: -878.768139141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4792 -4.8480 -5.3833 7.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0824 -108.0154 -98.6105 -3.6168 -16.3670 3.2334

JOB |

Energies

Energy Value Units
SCF Done: -878.768218634 Eh
Zero-point correction 0.246605 Eh
Thermal correction to Energy 0.263700 Eh
Thermal correction to Enthalpy 0.264644 Eh
Thermal correction to Gibbs Free Energy 0.200934 Eh
Sum of electronic and zero-point Energies -878.521614 Eh
Sum of electronic and thermal Energies -878.504519 Eh
Sum of electronic and thermal Enthalpies -878.503575 Eh
Sum of electronic and thermal Free Energies -878.567285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8455 -6.2160 3.5530 7.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2002 -103.4312 -101.4753 7.9581 -13.9558 -6.1155

Report data Creative Commons License
This HTML file Creative Commons License