GENERAL INFO

Title: 000049140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 3
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: -803.425440186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9120 2.9958 -1.6568 4.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9854 -96.1116 -111.6514 -14.0106 9.4130 -0.5265

JOB |

Energies

Energy Value Units
SCF Done: -803.425387825 Eh
Zero-point correction 0.308792 Eh
Thermal correction to Energy 0.327874 Eh
Thermal correction to Enthalpy 0.328818 Eh
Thermal correction to Gibbs Free Energy 0.261997 Eh
Sum of electronic and zero-point Energies -803.116596 Eh
Sum of electronic and thermal Energies -803.097514 Eh
Sum of electronic and thermal Enthalpies -803.096569 Eh
Sum of electronic and thermal Free Energies -803.163391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8828 -2.9315 -1.8154 4.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7687 -95.1551 -112.8132 -13.3085 -9.3518 2.0281

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