GENERAL INFO

Title: 000296088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO5
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: -855.654044486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4357 0.7470 0.5388 4.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3953 -111.8777 -98.9049 -13.2638 1.0157 -3.7921

JOB |

Energies

Energy Value Units
SCF Done: -855.654044240 Eh
Zero-point correction 0.206900 Eh
Thermal correction to Energy 0.222880 Eh
Thermal correction to Enthalpy 0.223824 Eh
Thermal correction to Gibbs Free Energy 0.161851 Eh
Sum of electronic and zero-point Energies -855.447145 Eh
Sum of electronic and thermal Energies -855.431164 Eh
Sum of electronic and thermal Enthalpies -855.430220 Eh
Sum of electronic and thermal Free Energies -855.492193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4157 1.0124 -0.0583 4.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5306 -113.6232 -98.2824 10.5495 1.2085 -0.3905

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