GENERAL INFO

Title: 000113518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -744.286444883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8189 2.7688 0.6205 3.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5404 -101.1716 -94.3268 13.3782 9.0465 0.7956

JOB |

Energies

Energy Value Units
SCF Done: -744.286417712 Eh
Zero-point correction 0.297171 Eh
Thermal correction to Energy 0.313974 Eh
Thermal correction to Enthalpy 0.314918 Eh
Thermal correction to Gibbs Free Energy 0.250674 Eh
Sum of electronic and zero-point Energies -743.989247 Eh
Sum of electronic and thermal Energies -743.972444 Eh
Sum of electronic and thermal Enthalpies -743.971500 Eh
Sum of electronic and thermal Free Energies -744.035744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5326 3.0834 0.2741 3.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9388 -103.2494 -95.2048 13.3978 7.2223 0.2615

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