GENERAL INFO

Title: 000100826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 3 O 1
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: -593.038592903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9975 1.1348 2.9371 3.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5781 -75.9115 -87.5082 1.9221 7.1320 0.6382

JOB |

Energies

Energy Value Units
SCF Done: -593.038598897 Eh
Zero-point correction 0.280458 Eh
Thermal correction to Energy 0.294958 Eh
Thermal correction to Enthalpy 0.295902 Eh
Thermal correction to Gibbs Free Energy 0.237807 Eh
Sum of electronic and zero-point Energies -592.758141 Eh
Sum of electronic and thermal Energies -592.743641 Eh
Sum of electronic and thermal Enthalpies -592.742697 Eh
Sum of electronic and thermal Free Energies -592.800792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0125 -1.2532 -2.8830 3.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5875 -75.8155 -87.8318 -2.2037 -6.7394 0.2002

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