GENERAL INFO

Title: 000294097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO5
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: -894.776431030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8377 -3.9968 0.0032 6.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6697 -110.6725 -102.4697 -17.8365 0.0115 -0.0375

JOB |

Energies

Energy Value Units
SCF Done: -894.776434371 Eh
Zero-point correction 0.233292 Eh
Thermal correction to Energy 0.250391 Eh
Thermal correction to Enthalpy 0.251335 Eh
Thermal correction to Gibbs Free Energy 0.185277 Eh
Sum of electronic and zero-point Energies -894.543142 Eh
Sum of electronic and thermal Energies -894.526043 Eh
Sum of electronic and thermal Enthalpies -894.525099 Eh
Sum of electronic and thermal Free Energies -894.591157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8162 4.0228 0.0066 6.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2213 -110.6546 -102.4698 -18.4436 0.0027 0.0151

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