GENERAL INFO

Title: 000281153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176059
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: -855.571008113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1432 -4.4283 0.1325 4.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3248 -88.0231 -105.3457 -6.5023 -4.5407 5.2238

JOB |

Energies

Energy Value Units
SCF Done: -855.571005895 Eh
Zero-point correction 0.204940 Eh
Thermal correction to Energy 0.221998 Eh
Thermal correction to Enthalpy 0.222942 Eh
Thermal correction to Gibbs Free Energy 0.158547 Eh
Sum of electronic and zero-point Energies -855.366066 Eh
Sum of electronic and thermal Energies -855.349008 Eh
Sum of electronic and thermal Enthalpies -855.348063 Eh
Sum of electronic and thermal Free Energies -855.412459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0633 -4.4014 -0.5205 4.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0922 -87.1865 -106.3470 7.0755 -3.9463 -4.4698

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