GENERAL INFO

Title: 000246948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H35N3O
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: -983.148300328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3842 1.9024 2.1381 3.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8963 -131.8765 -149.4945 0.9601 3.3548 2.6453

JOB |

Energies

Energy Value Units
SCF Done: -983.148419664 Eh
Zero-point correction 0.521199 Eh
Thermal correction to Energy 0.544554 Eh
Thermal correction to Enthalpy 0.545498 Eh
Thermal correction to Gibbs Free Energy 0.467395 Eh
Sum of electronic and zero-point Energies -982.627221 Eh
Sum of electronic and thermal Energies -982.603866 Eh
Sum of electronic and thermal Enthalpies -982.602921 Eh
Sum of electronic and thermal Free Energies -982.681025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3149 2.0796 -2.0142 3.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2173 -132.1177 -149.0367 -1.5876 4.6127 -2.1385

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