GENERAL INFO

Title: 000004556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 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: -941.759037724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1764 -4.6378 -0.3644 4.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6870 -135.7102 -133.8439 2.3608 -4.3746 -5.4625

JOB |

Energies

Energy Value Units
SCF Done: -941.759011307 Eh
Zero-point correction 0.371631 Eh
Thermal correction to Energy 0.394799 Eh
Thermal correction to Enthalpy 0.395743 Eh
Thermal correction to Gibbs Free Energy 0.315459 Eh
Sum of electronic and zero-point Energies -941.387380 Eh
Sum of electronic and thermal Energies -941.364213 Eh
Sum of electronic and thermal Enthalpies -941.363268 Eh
Sum of electronic and thermal Free Energies -941.443553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1115 -4.4663 0.7027 4.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0168 -134.3666 -134.8818 4.2953 -4.3976 4.5940

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