GENERAL INFO

Title: 000020351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 O 1
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: -975.994417261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2818 -3.8765 -1.0960 4.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7840 -131.3907 -133.7163 -2.0777 -5.9811 0.0557

JOB |

Energies

Energy Value Units
SCF Done: -975.994364728 Eh
Zero-point correction 0.383087 Eh
Thermal correction to Energy 0.404616 Eh
Thermal correction to Enthalpy 0.405560 Eh
Thermal correction to Gibbs Free Energy 0.330829 Eh
Sum of electronic and zero-point Energies -975.611278 Eh
Sum of electronic and thermal Energies -975.589749 Eh
Sum of electronic and thermal Enthalpies -975.588805 Eh
Sum of electronic and thermal Free Energies -975.663535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7957 3.0905 2.2572 4.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6753 -131.9043 -133.7746 -0.4453 6.6454 -0.1969

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