GENERAL INFO

Title: 000030002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21104
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: -930.615254312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6220 -3.7867 1.8892 5.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5000 -104.1547 -106.1365 23.5611 4.4400 4.1134

JOB |

Energies

Energy Value Units
SCF Done: -930.615247304 Eh
Zero-point correction 0.206565 Eh
Thermal correction to Energy 0.225103 Eh
Thermal correction to Enthalpy 0.226047 Eh
Thermal correction to Gibbs Free Energy 0.156696 Eh
Sum of electronic and zero-point Energies -930.408682 Eh
Sum of electronic and thermal Energies -930.390144 Eh
Sum of electronic and thermal Enthalpies -930.389200 Eh
Sum of electronic and thermal Free Energies -930.458552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4541 3.7318 -2.2735 5.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7813 -104.6779 -106.8953 -23.8041 -2.4719 4.5980

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