GENERAL INFO

Title: 000126233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 O 4
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: -803.658036537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6370 -2.4954 1.2379 3.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3230 -104.4719 -100.4950 14.8851 -9.2255 -3.7839

JOB |

Energies

Energy Value Units
SCF Done: -803.658053099 Eh
Zero-point correction 0.246661 Eh
Thermal correction to Energy 0.260742 Eh
Thermal correction to Enthalpy 0.261686 Eh
Thermal correction to Gibbs Free Energy 0.205362 Eh
Sum of electronic and zero-point Energies -803.411393 Eh
Sum of electronic and thermal Energies -803.397311 Eh
Sum of electronic and thermal Enthalpies -803.396367 Eh
Sum of electronic and thermal Free Energies -803.452691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6276 -2.5474 -1.1497 3.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7669 -103.9990 -101.2321 -15.3767 -8.1340 3.7244

Report data Creative Commons License
This HTML file Creative Commons License