GENERAL INFO

Title: 000050673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -916.649484647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9581 0.3158 0.4878 3.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2880 -122.1429 -116.8256 4.3317 4.9475 4.1511

JOB |

Energies

Energy Value Units
SCF Done: -916.649443030 Eh
Zero-point correction 0.318991 Eh
Thermal correction to Energy 0.339843 Eh
Thermal correction to Enthalpy 0.340788 Eh
Thermal correction to Gibbs Free Energy 0.266678 Eh
Sum of electronic and zero-point Energies -916.330452 Eh
Sum of electronic and thermal Energies -916.309600 Eh
Sum of electronic and thermal Enthalpies -916.308655 Eh
Sum of electronic and thermal Free Energies -916.382765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9826 -0.3422 -0.2779 3.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1383 -118.7744 -120.7742 -5.5211 -3.2316 4.5831

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