GENERAL INFO

Title: 000157519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 O 2
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: -652.097998831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4415 2.4428 2.4667 4.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4323 -112.4604 -82.9301 -6.9756 2.7664 1.0296

JOB |

Energies

Energy Value Units
SCF Done: -652.097920175 Eh
Zero-point correction 0.290951 Eh
Thermal correction to Energy 0.308763 Eh
Thermal correction to Enthalpy 0.309707 Eh
Thermal correction to Gibbs Free Energy 0.241451 Eh
Sum of electronic and zero-point Energies -651.806969 Eh
Sum of electronic and thermal Energies -651.789158 Eh
Sum of electronic and thermal Enthalpies -651.788213 Eh
Sum of electronic and thermal Free Energies -651.856470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9397 -1.4265 2.5176 4.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6263 -109.7262 -85.1685 -12.5586 1.1853 5.0799

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