GENERAL INFO

Title: 000097678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62899
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: -930.681348405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3318 -1.5078 0.0331 2.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9039 -100.6456 -99.8524 -18.9111 16.6703 5.8048

JOB |

Energies

Energy Value Units
SCF Done: -930.681348594 Eh
Zero-point correction 0.208438 Eh
Thermal correction to Energy 0.226433 Eh
Thermal correction to Enthalpy 0.227377 Eh
Thermal correction to Gibbs Free Energy 0.158764 Eh
Sum of electronic and zero-point Energies -930.472911 Eh
Sum of electronic and thermal Energies -930.454915 Eh
Sum of electronic and thermal Enthalpies -930.453971 Eh
Sum of electronic and thermal Free Energies -930.522585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6469 -0.8398 -0.0251 2.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9181 -93.2308 -101.0843 14.6981 16.6796 -3.9175

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