GENERAL INFO

Title: 000102909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 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: -925.495326225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5107 2.6741 1.0676 2.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2276 -141.6251 -129.2237 1.7840 6.6947 -2.5355

JOB |

Energies

Energy Value Units
SCF Done: -925.495203563 Eh
Zero-point correction 0.456349 Eh
Thermal correction to Energy 0.479301 Eh
Thermal correction to Enthalpy 0.480245 Eh
Thermal correction to Gibbs Free Energy 0.402945 Eh
Sum of electronic and zero-point Energies -925.038854 Eh
Sum of electronic and thermal Energies -925.015903 Eh
Sum of electronic and thermal Enthalpies -925.014958 Eh
Sum of electronic and thermal Free Energies -925.092258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4166 -2.6702 -1.1163 2.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4448 -137.3433 -132.8964 6.7734 -3.1334 -6.2096

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