GENERAL INFO

Title: 000130461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76675
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: -722.725177902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3539 -0.0163 1.1041 1.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5865 -70.9738 -84.7950 -4.3902 0.4048 1.1569

JOB |

Energies

Energy Value Units
SCF Done: -722.725162789 Eh
Zero-point correction 0.223450 Eh
Thermal correction to Energy 0.239156 Eh
Thermal correction to Enthalpy 0.240100 Eh
Thermal correction to Gibbs Free Energy 0.177503 Eh
Sum of electronic and zero-point Energies -722.501713 Eh
Sum of electronic and thermal Energies -722.486007 Eh
Sum of electronic and thermal Enthalpies -722.485063 Eh
Sum of electronic and thermal Free Energies -722.547660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3419 0.9435 -0.5806 1.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8683 -82.2028 -74.2285 3.5063 5.3667 5.3301

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