GENERAL INFO

Title: 000127204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67709
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: -743.579562440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0772 -3.4769 -0.2535 5.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1670 -89.3419 -88.7817 16.3826 3.3855 1.6171

JOB |

Energies

Energy Value Units
SCF Done: -743.579576183 Eh
Zero-point correction 0.219672 Eh
Thermal correction to Energy 0.234790 Eh
Thermal correction to Enthalpy 0.235734 Eh
Thermal correction to Gibbs Free Energy 0.174491 Eh
Sum of electronic and zero-point Energies -743.359904 Eh
Sum of electronic and thermal Energies -743.344786 Eh
Sum of electronic and thermal Enthalpies -743.343842 Eh
Sum of electronic and thermal Free Energies -743.405085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0391 3.4664 0.6668 5.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6733 -87.8320 -89.6629 16.4138 0.7787 -1.5546

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