GENERAL INFO

Title: 000212063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4
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: -781.630054168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2250 -2.9390 1.6282 4.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6816 -83.7671 -97.1381 1.8148 0.0835 -1.6473

JOB |

Energies

Energy Value Units
SCF Done: -781.630069162 Eh
Zero-point correction 0.225998 Eh
Thermal correction to Energy 0.241092 Eh
Thermal correction to Enthalpy 0.242036 Eh
Thermal correction to Gibbs Free Energy 0.183700 Eh
Sum of electronic and zero-point Energies -781.404071 Eh
Sum of electronic and thermal Energies -781.388977 Eh
Sum of electronic and thermal Enthalpies -781.388033 Eh
Sum of electronic and thermal Free Energies -781.446369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6917 -2.4412 1.7421 4.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1189 -84.7623 -96.3167 3.3832 -0.1627 -3.3625

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