GENERAL INFO

Title: 000070855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -970.033265600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0847 2.3819 2.4793 3.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1953 -102.2837 -109.8656 10.5793 -4.3075 -5.7824

JOB |

Energies

Energy Value Units
SCF Done: -970.033304414 Eh
Zero-point correction 0.240045 Eh
Thermal correction to Energy 0.258556 Eh
Thermal correction to Enthalpy 0.259500 Eh
Thermal correction to Gibbs Free Energy 0.188474 Eh
Sum of electronic and zero-point Energies -969.793259 Eh
Sum of electronic and thermal Energies -969.774748 Eh
Sum of electronic and thermal Enthalpies -969.773804 Eh
Sum of electronic and thermal Free Energies -969.844830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8345 -0.0340 -3.5074 3.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8904 -101.7892 -112.8625 -10.6207 -3.3317 2.7476

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