GENERAL INFO

Title: 000261968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O4
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: -877.340380116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 -0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6607 -113.5128 -107.9607 0.5529 -4.6828 -8.8689

JOB |

Energies

Energy Value Units
SCF Done: -877.340363696 Eh
Zero-point correction 0.290461 Eh
Thermal correction to Energy 0.310833 Eh
Thermal correction to Enthalpy 0.311777 Eh
Thermal correction to Gibbs Free Energy 0.240516 Eh
Sum of electronic and zero-point Energies -877.049903 Eh
Sum of electronic and thermal Energies -877.029531 Eh
Sum of electronic and thermal Enthalpies -877.028586 Eh
Sum of electronic and thermal Free Energies -877.099848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0002 -0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7170 -112.4717 -108.9470 1.8896 4.2700 9.2459

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