GENERAL INFO

Title: 000289932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N3O2
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: -1049.92811820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5778 -4.2917 0.4989 4.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2612 -141.5759 -142.6927 -1.3630 -5.7630 -7.7530

JOB |

Energies

Energy Value Units
SCF Done: -1049.92804730 Eh
Zero-point correction 0.367039 Eh
Thermal correction to Energy 0.387903 Eh
Thermal correction to Enthalpy 0.388847 Eh
Thermal correction to Gibbs Free Energy 0.314041 Eh
Sum of electronic and zero-point Energies -1049.561008 Eh
Sum of electronic and thermal Energies -1049.540144 Eh
Sum of electronic and thermal Enthalpies -1049.539200 Eh
Sum of electronic and thermal Free Energies -1049.614006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4138 -4.3669 -0.2985 4.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0787 -138.6065 -145.5060 0.1852 -5.6350 -7.3980

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