GENERAL INFO

Title: 000132413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -898.026625403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8316 0.1084 -1.5283 4.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7860 -108.6272 -115.7581 3.6845 5.0310 0.0783

JOB |

Energies

Energy Value Units
SCF Done: -898.026570351 Eh
Zero-point correction 0.356397 Eh
Thermal correction to Energy 0.376745 Eh
Thermal correction to Enthalpy 0.377690 Eh
Thermal correction to Gibbs Free Energy 0.305411 Eh
Sum of electronic and zero-point Energies -897.670173 Eh
Sum of electronic and thermal Energies -897.649825 Eh
Sum of electronic and thermal Enthalpies -897.648881 Eh
Sum of electronic and thermal Free Energies -897.721160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9266 -0.4607 -1.1832 4.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9951 -111.8206 -113.4753 7.0211 2.9505 -3.6624

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