GENERAL INFO

Title: 000144501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -745.912392798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3572 -5.1648 -0.0083 5.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9154 -101.1661 -90.1815 3.3747 0.1874 0.0788

JOB |

Energies

Energy Value Units
SCF Done: -745.912384831 Eh
Zero-point correction 0.265017 Eh
Thermal correction to Energy 0.280202 Eh
Thermal correction to Enthalpy 0.281147 Eh
Thermal correction to Gibbs Free Energy 0.220925 Eh
Sum of electronic and zero-point Energies -745.647368 Eh
Sum of electronic and thermal Energies -745.632182 Eh
Sum of electronic and thermal Enthalpies -745.631238 Eh
Sum of electronic and thermal Free Energies -745.691460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2335 -5.2195 -0.0098 5.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9854 -101.6863 -90.1820 -3.2249 0.1821 -0.1135

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