GENERAL INFO

Title: 000290434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N3O3
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: -1125.09817705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6251 -5.2461 -0.4383 8.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5339 -151.5320 -134.9996 -2.6513 0.0481 2.8685

JOB |

Energies

Energy Value Units
SCF Done: -1125.09818706 Eh
Zero-point correction 0.367398 Eh
Thermal correction to Energy 0.391485 Eh
Thermal correction to Enthalpy 0.392429 Eh
Thermal correction to Gibbs Free Energy 0.312574 Eh
Sum of electronic and zero-point Energies -1124.730790 Eh
Sum of electronic and thermal Energies -1124.706702 Eh
Sum of electronic and thermal Enthalpies -1124.705758 Eh
Sum of electronic and thermal Free Energies -1124.785613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5648 5.3344 -0.2247 8.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5031 -151.9565 -134.8232 -2.8362 1.5216 -2.4600

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