GENERAL INFO

Title: 000068122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 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: -846.731560846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5552 2.1632 0.8079 2.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8140 -124.0473 -124.5429 1.7469 -0.5530 3.7072

JOB |

Energies

Energy Value Units
SCF Done: -846.731469265 Eh
Zero-point correction 0.385798 Eh
Thermal correction to Energy 0.404452 Eh
Thermal correction to Enthalpy 0.405396 Eh
Thermal correction to Gibbs Free Energy 0.335095 Eh
Sum of electronic and zero-point Energies -846.345671 Eh
Sum of electronic and thermal Energies -846.327018 Eh
Sum of electronic and thermal Enthalpies -846.326074 Eh
Sum of electronic and thermal Free Energies -846.396374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3877 -2.2156 -0.9582 2.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3799 -124.1464 -124.5474 -2.3990 1.0764 3.3174

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