GENERAL INFO

Title: 000157121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 5
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: -894.745520289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6834 1.8502 -1.1331 8.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0246 -115.2320 -103.1313 -12.8691 13.2837 -6.8599

JOB |

Energies

Energy Value Units
SCF Done: -894.745526863 Eh
Zero-point correction 0.233069 Eh
Thermal correction to Energy 0.251089 Eh
Thermal correction to Enthalpy 0.252034 Eh
Thermal correction to Gibbs Free Energy 0.183635 Eh
Sum of electronic and zero-point Energies -894.512458 Eh
Sum of electronic and thermal Energies -894.494437 Eh
Sum of electronic and thermal Enthalpies -894.493493 Eh
Sum of electronic and thermal Free Energies -894.561892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7142 -1.7819 -0.9971 8.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3639 -110.1866 -107.6613 -16.6293 -7.5502 8.7974

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