GENERAL INFO

Title: 000091346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 4
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: -743.586583966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6777 -1.5798 -0.0656 4.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3012 -81.1007 -89.7461 19.0102 4.6022 2.3930

JOB |

Energies

Energy Value Units
SCF Done: -743.586644700 Eh
Zero-point correction 0.221201 Eh
Thermal correction to Energy 0.235836 Eh
Thermal correction to Enthalpy 0.236780 Eh
Thermal correction to Gibbs Free Energy 0.179329 Eh
Sum of electronic and zero-point Energies -743.365444 Eh
Sum of electronic and thermal Energies -743.350809 Eh
Sum of electronic and thermal Enthalpies -743.349864 Eh
Sum of electronic and thermal Free Energies -743.407315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1230 2.4050 0.7019 4.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4082 -90.0937 -90.1727 13.9776 3.3301 0.4198

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