GENERAL INFO

Title: 000079731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51123
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: -593.088672930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8259 0.8444 -0.6318 4.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1727 -81.4864 -81.8780 -3.6394 -1.1275 -0.4307

JOB |

Energies

Energy Value Units
SCF Done: -593.088739513 Eh
Zero-point correction 0.278474 Eh
Thermal correction to Energy 0.294564 Eh
Thermal correction to Enthalpy 0.295508 Eh
Thermal correction to Gibbs Free Energy 0.233285 Eh
Sum of electronic and zero-point Energies -592.810266 Eh
Sum of electronic and thermal Energies -592.794176 Eh
Sum of electronic and thermal Enthalpies -592.793232 Eh
Sum of electronic and thermal Free Energies -592.855455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8250 -1.0586 -0.0182 4.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9748 -81.3763 -82.3153 1.6339 0.1217 -0.0253

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