GENERAL INFO

Title: 000187010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111999
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: -723.891595363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2609 -3.5177 -4.0801 5.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5957 -100.8003 -84.8218 8.6314 -10.4948 5.0648

JOB |

Energies

Energy Value Units
SCF Done: -723.891622979 Eh
Zero-point correction 0.245274 Eh
Thermal correction to Energy 0.262016 Eh
Thermal correction to Enthalpy 0.262960 Eh
Thermal correction to Gibbs Free Energy 0.196859 Eh
Sum of electronic and zero-point Energies -723.646349 Eh
Sum of electronic and thermal Energies -723.629607 Eh
Sum of electronic and thermal Enthalpies -723.628663 Eh
Sum of electronic and thermal Free Energies -723.694764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2494 -2.2948 4.8747 5.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6288 -101.8482 -83.8122 -11.9079 -7.2227 0.9109

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