GENERAL INFO

Title: 000217063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O
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: -939.079891776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7425 2.3870 3.3953 4.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0234 -131.0222 -130.9233 -14.4062 -15.3459 -2.1922

JOB |

Energies

Energy Value Units
SCF Done: -939.079838433 Eh
Zero-point correction 0.399273 Eh
Thermal correction to Energy 0.420451 Eh
Thermal correction to Enthalpy 0.421395 Eh
Thermal correction to Gibbs Free Energy 0.345802 Eh
Sum of electronic and zero-point Energies -938.680565 Eh
Sum of electronic and thermal Energies -938.659388 Eh
Sum of electronic and thermal Enthalpies -938.658444 Eh
Sum of electronic and thermal Free Energies -938.734037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8204 2.4196 3.3540 4.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5072 -130.6765 -130.5097 -14.2141 -14.4740 -1.8435

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