GENERAL INFO

Title: 000047143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30529
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: -803.486503517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4119 -0.9088 1.0505 1.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4363 -112.1185 -100.4283 1.1103 -4.7492 0.5079

JOB |

Energies

Energy Value Units
SCF Done: -803.486552687 Eh
Zero-point correction 0.310747 Eh
Thermal correction to Energy 0.329662 Eh
Thermal correction to Enthalpy 0.330606 Eh
Thermal correction to Gibbs Free Energy 0.262784 Eh
Sum of electronic and zero-point Energies -803.175806 Eh
Sum of electronic and thermal Energies -803.156890 Eh
Sum of electronic and thermal Enthalpies -803.155946 Eh
Sum of electronic and thermal Free Energies -803.223769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3391 -1.0175 -0.9745 1.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8934 -112.2730 -100.9977 -1.5558 -4.9293 0.4310

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