GENERAL INFO

Title: 000224728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29N3O
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: -979.564281979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3431 0.3416 -0.9243 1.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7517 -141.2630 -128.6634 1.5176 -16.2441 4.0177

JOB |

Energies

Energy Value Units
SCF Done: -979.564181632 Eh
Zero-point correction 0.446098 Eh
Thermal correction to Energy 0.470362 Eh
Thermal correction to Enthalpy 0.471306 Eh
Thermal correction to Gibbs Free Energy 0.390041 Eh
Sum of electronic and zero-point Energies -979.118084 Eh
Sum of electronic and thermal Energies -979.093820 Eh
Sum of electronic and thermal Enthalpies -979.092875 Eh
Sum of electronic and thermal Free Energies -979.174141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3581 0.6084 0.7491 1.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9262 -142.5236 -127.9099 -6.3017 -14.6761 0.3999

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