GENERAL INFO

Title: 000027956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18296
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: -803.322391912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2814 -1.5059 -0.5387 1.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4145 -100.6449 -98.4211 -5.2793 -4.0191 0.6002

JOB |

Energies

Energy Value Units
SCF Done: -803.322467877 Eh
Zero-point correction 0.307623 Eh
Thermal correction to Energy 0.327632 Eh
Thermal correction to Enthalpy 0.328576 Eh
Thermal correction to Gibbs Free Energy 0.258654 Eh
Sum of electronic and zero-point Energies -803.014845 Eh
Sum of electronic and thermal Energies -802.994836 Eh
Sum of electronic and thermal Enthalpies -802.993892 Eh
Sum of electronic and thermal Free Energies -803.063814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3981 1.5046 0.4638 1.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8894 -101.2409 -98.4789 3.4557 4.0890 0.2536

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