GENERAL INFO

Title: 000187012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -723.897835759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0159 4.8880 -0.8202 6.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2032 -93.1012 -85.1210 2.0880 4.6533 8.8820

JOB |

Energies

Energy Value Units
SCF Done: -723.897844691 Eh
Zero-point correction 0.244368 Eh
Thermal correction to Energy 0.261028 Eh
Thermal correction to Enthalpy 0.261972 Eh
Thermal correction to Gibbs Free Energy 0.196844 Eh
Sum of electronic and zero-point Energies -723.653476 Eh
Sum of electronic and thermal Energies -723.636817 Eh
Sum of electronic and thermal Enthalpies -723.635873 Eh
Sum of electronic and thermal Free Energies -723.701001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4214 -4.2674 -1.7121 6.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2595 -88.9964 -89.3058 4.8392 -2.8331 -10.0381

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