GENERAL INFO

Title: 000212375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25N3O2
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: -785.929384819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7119 2.7545 -0.0352 3.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5610 -106.3897 -104.0791 5.3556 0.2985 -1.2685

JOB |

Energies

Energy Value Units
SCF Done: -785.929379180 Eh
Zero-point correction 0.367229 Eh
Thermal correction to Energy 0.387174 Eh
Thermal correction to Enthalpy 0.388118 Eh
Thermal correction to Gibbs Free Energy 0.316388 Eh
Sum of electronic and zero-point Energies -785.562151 Eh
Sum of electronic and thermal Energies -785.542205 Eh
Sum of electronic and thermal Enthalpies -785.541261 Eh
Sum of electronic and thermal Free Energies -785.612991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6550 -2.7873 -0.1042 3.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5193 -107.1235 -104.2102 -5.5793 -0.5532 -1.2506

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