GENERAL INFO

Title: 000232067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O4
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: -876.222814955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.4793 0.0004 4.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1684 -94.0275 -108.4479 0.0000 -0.0250 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -876.222814955 Eh
Zero-point correction 0.270065 Eh
Thermal correction to Energy 0.288389 Eh
Thermal correction to Enthalpy 0.289333 Eh
Thermal correction to Gibbs Free Energy 0.220702 Eh
Sum of electronic and zero-point Energies -875.952750 Eh
Sum of electronic and thermal Energies -875.934426 Eh
Sum of electronic and thermal Enthalpies -875.933482 Eh
Sum of electronic and thermal Free Energies -876.002113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.4793 0.0004 4.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1684 -95.3242 -108.4479 0.0000 0.0250 0.0003

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