GENERAL INFO

Title: 000208422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -860.893600683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3856 3.3200 0.1298 4.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9905 -114.2623 -112.4177 -0.3981 -0.0670 -0.0693

JOB |

Energies

Energy Value Units
SCF Done: -860.893569002 Eh
Zero-point correction 0.358244 Eh
Thermal correction to Energy 0.378003 Eh
Thermal correction to Enthalpy 0.378947 Eh
Thermal correction to Gibbs Free Energy 0.310432 Eh
Sum of electronic and zero-point Energies -860.535325 Eh
Sum of electronic and thermal Energies -860.515566 Eh
Sum of electronic and thermal Enthalpies -860.514622 Eh
Sum of electronic and thermal Free Energies -860.583137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3446 -3.3515 -0.0055 4.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0270 -114.6569 -112.4172 -0.6510 -0.1496 -0.0325

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