GENERAL INFO

Title: 000080670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 6
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: -930.673755953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6112 -3.2368 -4.8046 6.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6994 -98.5428 -111.6274 -4.8230 2.5546 1.1108

JOB |

Energies

Energy Value Units
SCF Done: -930.673721445 Eh
Zero-point correction 0.208363 Eh
Thermal correction to Energy 0.226192 Eh
Thermal correction to Enthalpy 0.227137 Eh
Thermal correction to Gibbs Free Energy 0.159998 Eh
Sum of electronic and zero-point Energies -930.465359 Eh
Sum of electronic and thermal Energies -930.447529 Eh
Sum of electronic and thermal Enthalpies -930.446585 Eh
Sum of electronic and thermal Free Energies -930.513723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9978 -3.9141 -4.4546 6.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1007 -93.3392 -110.5293 -7.1418 5.8161 -2.3685

Report data Creative Commons License
This HTML file Creative Commons License