GENERAL INFO

Title: 000207351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O5
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: -803.911594510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8705 -0.0479 0.0982 3.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7604 -86.9726 -98.1683 -0.2682 4.7515 6.2913

JOB |

Energies

Energy Value Units
SCF Done: -803.911497319 Eh
Zero-point correction 0.259052 Eh
Thermal correction to Energy 0.275103 Eh
Thermal correction to Enthalpy 0.276047 Eh
Thermal correction to Gibbs Free Energy 0.213309 Eh
Sum of electronic and zero-point Energies -803.652446 Eh
Sum of electronic and thermal Energies -803.636394 Eh
Sum of electronic and thermal Enthalpies -803.635450 Eh
Sum of electronic and thermal Free Energies -803.698189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8685 -0.1488 0.0704 3.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4620 -84.6615 -100.5093 1.6018 -4.8111 -2.3383

Report data Creative Commons License
This HTML file Creative Commons License