GENERAL INFO

Title: 000198166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1
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: -754.624556282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2736 0.1835 0.1138 0.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4519 -112.8195 -113.4001 1.1651 2.7960 3.0219

JOB |

Energies

Energy Value Units
SCF Done: -754.624641281 Eh
Zero-point correction 0.388019 Eh
Thermal correction to Energy 0.404004 Eh
Thermal correction to Enthalpy 0.404948 Eh
Thermal correction to Gibbs Free Energy 0.346553 Eh
Sum of electronic and zero-point Energies -754.236622 Eh
Sum of electronic and thermal Energies -754.220638 Eh
Sum of electronic and thermal Enthalpies -754.219693 Eh
Sum of electronic and thermal Free Energies -754.278088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2488 -0.2136 -0.1190 0.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0309 -113.0870 -113.5179 -1.2435 -3.1048 2.6656

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