GENERAL INFO

Title: 000090750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3
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: -899.608013568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4864 0.2018 -0.7655 2.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3676 -124.0708 -119.3291 -1.5022 -1.8964 -1.3658

JOB |

Energies

Energy Value Units
SCF Done: -899.607978481 Eh
Zero-point correction 0.358078 Eh
Thermal correction to Energy 0.376683 Eh
Thermal correction to Enthalpy 0.377628 Eh
Thermal correction to Gibbs Free Energy 0.310910 Eh
Sum of electronic and zero-point Energies -899.249900 Eh
Sum of electronic and thermal Energies -899.231295 Eh
Sum of electronic and thermal Enthalpies -899.230351 Eh
Sum of electronic and thermal Free Energies -899.297068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2296 1.1646 0.6951 2.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1327 -125.6792 -119.3356 1.8447 -1.2697 1.8121

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