GENERAL INFO

Title: 000140709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 3 O 3
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: -821.864754116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5144 -0.4495 -2.7700 3.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6886 -115.6706 -103.1056 10.0210 -3.9162 -3.7376

JOB |

Energies

Energy Value Units
SCF Done: -821.864722676 Eh
Zero-point correction 0.342261 Eh
Thermal correction to Energy 0.362671 Eh
Thermal correction to Enthalpy 0.363615 Eh
Thermal correction to Gibbs Free Energy 0.292428 Eh
Sum of electronic and zero-point Energies -821.522461 Eh
Sum of electronic and thermal Energies -821.502052 Eh
Sum of electronic and thermal Enthalpies -821.501108 Eh
Sum of electronic and thermal Free Energies -821.572294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5131 0.4558 -2.7697 3.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1942 -115.2599 -103.2904 10.2931 3.9207 4.0065

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