GENERAL INFO

Title: 000229022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N3
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: -634.424423592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2480 0.0392 0.0075 2.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6494 -88.2463 -95.5171 -0.1223 -0.0294 -0.4617

JOB |

Energies

Energy Value Units
SCF Done: -634.424381175 Eh
Zero-point correction 0.332964 Eh
Thermal correction to Energy 0.351724 Eh
Thermal correction to Enthalpy 0.352669 Eh
Thermal correction to Gibbs Free Energy 0.285585 Eh
Sum of electronic and zero-point Energies -634.091417 Eh
Sum of electronic and thermal Energies -634.072657 Eh
Sum of electronic and thermal Enthalpies -634.071713 Eh
Sum of electronic and thermal Free Energies -634.138796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 2.2489 0.0031 2.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5794 -80.2906 -95.1865 0.0139 -1.5836 0.0048

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