GENERAL INFO

Title: 000135668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1049.96065993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1357 -3.3661 -0.2535 3.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3748 -131.9784 -144.2985 -9.2002 -0.6646 2.0949

JOB |

Energies

Energy Value Units
SCF Done: -1049.96065167 Eh
Zero-point correction 0.363679 Eh
Thermal correction to Energy 0.385825 Eh
Thermal correction to Enthalpy 0.386769 Eh
Thermal correction to Gibbs Free Energy 0.310911 Eh
Sum of electronic and zero-point Energies -1049.596972 Eh
Sum of electronic and thermal Energies -1049.574827 Eh
Sum of electronic and thermal Enthalpies -1049.573883 Eh
Sum of electronic and thermal Free Energies -1049.649741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8726 2.8111 -0.0621 3.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8144 -134.6703 -144.5571 -1.1803 -0.0565 0.3420

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