GENERAL INFO

Title: 000071488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -722.772749438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.2192 0.0000 0.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1080 -69.4114 -84.3822 -0.0008 7.4341 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -722.772747762 Eh
Zero-point correction 0.224358 Eh
Thermal correction to Energy 0.240678 Eh
Thermal correction to Enthalpy 0.241622 Eh
Thermal correction to Gibbs Free Energy 0.178827 Eh
Sum of electronic and zero-point Energies -722.548390 Eh
Sum of electronic and thermal Energies -722.532069 Eh
Sum of electronic and thermal Enthalpies -722.531125 Eh
Sum of electronic and thermal Free Energies -722.593920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2190 0.0001 0.0000 0.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4268 -75.4800 -85.0108 0.0004 0.0001 -7.0484

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