GENERAL INFO

Title: 000040311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -630.614734391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5143 3.0766 -0.5069 4.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5188 -67.0411 -76.5189 7.8148 1.6732 -2.9645

JOB |

Energies

Energy Value Units
SCF Done: -630.614711255 Eh
Zero-point correction 0.223843 Eh
Thermal correction to Energy 0.237958 Eh
Thermal correction to Enthalpy 0.238902 Eh
Thermal correction to Gibbs Free Energy 0.182171 Eh
Sum of electronic and zero-point Energies -630.390868 Eh
Sum of electronic and thermal Energies -630.376753 Eh
Sum of electronic and thermal Enthalpies -630.375809 Eh
Sum of electronic and thermal Free Energies -630.432540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4510 3.1021 0.6428 4.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1749 -68.0201 -76.2328 -8.0802 0.8839 3.5356

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