GENERAL INFO

Title: 000079733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 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: -801.255848264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1641 -0.0022 2.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6125 -98.0993 -97.8847 -0.0060 -4.9483 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -801.255827998 Eh
Zero-point correction 0.281734 Eh
Thermal correction to Energy 0.298812 Eh
Thermal correction to Enthalpy 0.299757 Eh
Thermal correction to Gibbs Free Energy 0.233278 Eh
Sum of electronic and zero-point Energies -800.974094 Eh
Sum of electronic and thermal Energies -800.957016 Eh
Sum of electronic and thermal Enthalpies -800.956071 Eh
Sum of electronic and thermal Free Energies -801.022550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.1641 -0.0004 2.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4231 -97.9425 -98.0747 -0.0020 4.9202 -0.0022

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