GENERAL INFO

Title: 000090456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1030.85341873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0007 0.2586 0.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9427 -148.0780 -128.0609 10.9101 0.0144 -0.0103

JOB |

Energies

Energy Value Units
SCF Done: -1030.85339791 Eh
Zero-point correction 0.334068 Eh
Thermal correction to Energy 0.357701 Eh
Thermal correction to Enthalpy 0.358645 Eh
Thermal correction to Gibbs Free Energy 0.277580 Eh
Sum of electronic and zero-point Energies -1030.519330 Eh
Sum of electronic and thermal Energies -1030.495697 Eh
Sum of electronic and thermal Enthalpies -1030.494753 Eh
Sum of electronic and thermal Free Energies -1030.575818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0008 0.2586 0.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6498 -149.3656 -128.0032 2.2538 0.0046 -0.0030

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