GENERAL INFO

Title: 000085767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -743.012455233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4709 -2.4760 0.3231 5.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6332 -81.9114 -93.5222 8.9799 0.4907 -0.6661

JOB |

Energies

Energy Value Units
SCF Done: -743.012403273 Eh
Zero-point correction 0.272197 Eh
Thermal correction to Energy 0.289178 Eh
Thermal correction to Enthalpy 0.290122 Eh
Thermal correction to Gibbs Free Energy 0.225716 Eh
Sum of electronic and zero-point Energies -742.740206 Eh
Sum of electronic and thermal Energies -742.723226 Eh
Sum of electronic and thermal Enthalpies -742.722281 Eh
Sum of electronic and thermal Free Energies -742.786687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8208 -1.6585 -0.4856 5.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6841 -86.0322 -93.5436 -11.4405 0.5725 1.1159

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