GENERAL INFO

Title: 000174170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 36 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -949.332520388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5895 -0.2166 -1.6072 12.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1063 -117.7616 -128.8902 2.6251 2.9021 0.8947

JOB |

Energies

Energy Value Units
SCF Done: -949.332387885 Eh
Zero-point correction 0.524210 Eh
Thermal correction to Energy 0.549536 Eh
Thermal correction to Enthalpy 0.550480 Eh
Thermal correction to Gibbs Free Energy 0.466647 Eh
Sum of electronic and zero-point Energies -948.808177 Eh
Sum of electronic and thermal Energies -948.782852 Eh
Sum of electronic and thermal Enthalpies -948.781907 Eh
Sum of electronic and thermal Free Energies -948.865740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6495 -0.2406 1.4599 12.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0280 -117.8231 -128.6870 -3.6078 -3.7496 1.5206

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