GENERAL INFO

Title: 000207434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: -988.169626945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9517 3.6626 1.9746 5.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6815 -116.0022 -107.1864 -4.2317 -1.8102 2.3603

JOB |

Energies

Energy Value Units
SCF Done: -988.169625670 Eh
Zero-point correction 0.258429 Eh
Thermal correction to Energy 0.276944 Eh
Thermal correction to Enthalpy 0.277888 Eh
Thermal correction to Gibbs Free Energy 0.207301 Eh
Sum of electronic and zero-point Energies -987.911197 Eh
Sum of electronic and thermal Energies -987.892682 Eh
Sum of electronic and thermal Enthalpies -987.891737 Eh
Sum of electronic and thermal Free Energies -987.962325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9393 -3.6362 2.0414 5.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2980 -116.2123 -107.1482 -4.0245 1.6857 -1.9938

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