GENERAL INFO

Title: 000106799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: -984.594601689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2059 0.1017 -1.2490 1.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3147 -133.0545 -143.3240 -0.2137 -7.1102 -0.2829

JOB |

Energies

Energy Value Units
SCF Done: -984.594581782 Eh
Zero-point correction 0.465410 Eh
Thermal correction to Energy 0.491780 Eh
Thermal correction to Enthalpy 0.492724 Eh
Thermal correction to Gibbs Free Energy 0.404714 Eh
Sum of electronic and zero-point Energies -984.129171 Eh
Sum of electronic and thermal Energies -984.102802 Eh
Sum of electronic and thermal Enthalpies -984.101858 Eh
Sum of electronic and thermal Free Energies -984.189867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1894 0.0395 -1.2552 1.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1917 -133.1077 -143.6637 -0.5327 -7.1485 -0.9372

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