GENERAL INFO

Title: 000212094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125577
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: -1049.88217821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1306 -1.3290 -0.0626 4.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4898 -135.4046 -140.9157 -1.1096 -8.4014 3.0052

JOB |

Energies

Energy Value Units
SCF Done: -1049.88218062 Eh
Zero-point correction 0.363303 Eh
Thermal correction to Energy 0.385057 Eh
Thermal correction to Enthalpy 0.386001 Eh
Thermal correction to Gibbs Free Energy 0.307133 Eh
Sum of electronic and zero-point Energies -1049.518877 Eh
Sum of electronic and thermal Energies -1049.497123 Eh
Sum of electronic and thermal Enthalpies -1049.496179 Eh
Sum of electronic and thermal Free Energies -1049.575047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2594 0.8316 0.0005 4.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3955 -134.9682 -140.8147 -0.2043 7.7979 -3.9498

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