GENERAL INFO

Title: 000122083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -708.625511630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3356 0.4018 -2.7758 2.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7860 -87.1815 -97.1298 -9.8099 3.8384 -5.4974

JOB |

Energies

Energy Value Units
SCF Done: -708.625487689 Eh
Zero-point correction 0.332703 Eh
Thermal correction to Energy 0.352398 Eh
Thermal correction to Enthalpy 0.353342 Eh
Thermal correction to Gibbs Free Energy 0.279926 Eh
Sum of electronic and zero-point Energies -708.292785 Eh
Sum of electronic and thermal Energies -708.273090 Eh
Sum of electronic and thermal Enthalpies -708.272146 Eh
Sum of electronic and thermal Free Energies -708.345562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3196 0.8077 -2.6879 2.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4065 -86.1058 -98.5875 -10.1322 2.1963 -3.8013

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