GENERAL INFO

Title: 000085751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -945.309171399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1828 -0.2111 -1.8476 2.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8997 -125.2054 -138.2733 -2.3178 -3.2460 -0.6057

JOB |

Energies

Energy Value Units
SCF Done: -945.309118761 Eh
Zero-point correction 0.437957 Eh
Thermal correction to Energy 0.461529 Eh
Thermal correction to Enthalpy 0.462473 Eh
Thermal correction to Gibbs Free Energy 0.383896 Eh
Sum of electronic and zero-point Energies -944.871161 Eh
Sum of electronic and thermal Energies -944.847589 Eh
Sum of electronic and thermal Enthalpies -944.846645 Eh
Sum of electronic and thermal Free Energies -944.925223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1512 0.3177 1.8526 2.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2114 -125.6302 -138.3047 1.8644 3.0139 -0.6869

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