GENERAL INFO

Title: 000249209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O4
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: -726.372458036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3961 -2.4971 1.9118 3.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3214 -84.3093 -86.1514 1.0268 -1.3311 -2.8286

JOB |

Energies

Energy Value Units
SCF Done: -726.372438439 Eh
Zero-point correction 0.206685 Eh
Thermal correction to Energy 0.221355 Eh
Thermal correction to Enthalpy 0.222299 Eh
Thermal correction to Gibbs Free Energy 0.162091 Eh
Sum of electronic and zero-point Energies -726.165753 Eh
Sum of electronic and thermal Energies -726.151084 Eh
Sum of electronic and thermal Enthalpies -726.150140 Eh
Sum of electronic and thermal Free Energies -726.210347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3371 -3.1510 -0.0651 3.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2451 -82.2609 -88.2149 1.5701 -0.2661 -0.0522

Report data Creative Commons License
This HTML file Creative Commons License