GENERAL INFO

Title: 000161746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 7
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: -929.766090381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6419 0.6167 -2.7000 2.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5681 -100.4483 -96.4862 17.3864 -9.7463 -8.1930

JOB |

Energies

Energy Value Units
SCF Done: -929.766126899 Eh
Zero-point correction 0.205638 Eh
Thermal correction to Energy 0.221307 Eh
Thermal correction to Enthalpy 0.222251 Eh
Thermal correction to Gibbs Free Energy 0.161722 Eh
Sum of electronic and zero-point Energies -929.560488 Eh
Sum of electronic and thermal Energies -929.544820 Eh
Sum of electronic and thermal Enthalpies -929.543876 Eh
Sum of electronic and thermal Free Energies -929.604405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7626 -0.3878 2.7111 2.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4317 -104.9777 -96.2852 -17.8050 11.7506 -6.1475

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