GENERAL INFO

Title: 000210118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1051.13791675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9367 -2.3147 -1.8772 4.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6819 -135.0287 -139.1381 -26.0633 -6.0565 0.6370

JOB |

Energies

Energy Value Units
SCF Done: -1051.13791065 Eh
Zero-point correction 0.388001 Eh
Thermal correction to Energy 0.410607 Eh
Thermal correction to Enthalpy 0.411551 Eh
Thermal correction to Gibbs Free Energy 0.332750 Eh
Sum of electronic and zero-point Energies -1050.749910 Eh
Sum of electronic and thermal Energies -1050.727304 Eh
Sum of electronic and thermal Enthalpies -1050.726360 Eh
Sum of electronic and thermal Free Energies -1050.805161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9350 2.2838 -1.9176 4.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0722 -136.0080 -138.4208 -25.8905 6.9123 -1.4956

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