GENERAL INFO

Title: 000124786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -989.381939711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5965 1.9881 3.6339 7.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9285 -136.0417 -109.6127 -9.1960 0.5412 3.7720

JOB |

Energies

Energy Value Units
SCF Done: -989.381879781 Eh
Zero-point correction 0.279879 Eh
Thermal correction to Energy 0.299796 Eh
Thermal correction to Enthalpy 0.300740 Eh
Thermal correction to Gibbs Free Energy 0.226942 Eh
Sum of electronic and zero-point Energies -989.102001 Eh
Sum of electronic and thermal Energies -989.082084 Eh
Sum of electronic and thermal Enthalpies -989.081139 Eh
Sum of electronic and thermal Free Energies -989.154938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9750 1.1086 -3.2842 7.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6339 -124.0118 -112.5363 7.2491 -5.7011 5.7698

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