GENERAL INFO

Title: 000021866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -684.750846804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8418 -0.0071 0.3521 0.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4256 -77.9096 -77.3697 8.4548 14.4803 -9.0792

JOB |

Energies

Energy Value Units
SCF Done: -684.750830828 Eh
Zero-point correction 0.220044 Eh
Thermal correction to Energy 0.235449 Eh
Thermal correction to Enthalpy 0.236393 Eh
Thermal correction to Gibbs Free Energy 0.173871 Eh
Sum of electronic and zero-point Energies -684.530787 Eh
Sum of electronic and thermal Energies -684.515382 Eh
Sum of electronic and thermal Enthalpies -684.514437 Eh
Sum of electronic and thermal Free Energies -684.576960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8445 -0.0344 0.3442 0.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7207 -78.0977 -77.8786 7.7739 14.1990 -9.5333

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