GENERAL INFO

Title: 000125245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -708.618348204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0294 2.1464 -2.9758 3.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9990 -100.3778 -92.1345 -0.3350 8.1489 3.4626

JOB |

Energies

Energy Value Units
SCF Done: -708.618289780 Eh
Zero-point correction 0.332835 Eh
Thermal correction to Energy 0.352529 Eh
Thermal correction to Enthalpy 0.353473 Eh
Thermal correction to Gibbs Free Energy 0.278329 Eh
Sum of electronic and zero-point Energies -708.285455 Eh
Sum of electronic and thermal Energies -708.265761 Eh
Sum of electronic and thermal Enthalpies -708.264817 Eh
Sum of electronic and thermal Free Energies -708.339961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0518 -2.3552 2.8052 3.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0875 -100.9134 -91.8648 0.6372 -7.7289 2.9186

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