GENERAL INFO

Title: 000161840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 3 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: -707.378048605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9683 -2.3841 -2.0291 3.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4923 -92.5566 -93.8575 15.1988 -9.7662 4.2514

JOB |

Energies

Energy Value Units
SCF Done: -707.377890581 Eh
Zero-point correction 0.312872 Eh
Thermal correction to Energy 0.329569 Eh
Thermal correction to Enthalpy 0.330514 Eh
Thermal correction to Gibbs Free Energy 0.268511 Eh
Sum of electronic and zero-point Energies -707.065018 Eh
Sum of electronic and thermal Energies -707.048321 Eh
Sum of electronic and thermal Enthalpies -707.047377 Eh
Sum of electronic and thermal Free Energies -707.109380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9632 1.9942 -2.4179 3.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9663 -94.6582 -92.7167 16.7254 6.5924 -4.2372

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