GENERAL INFO

Title: 000119590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 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: -909.412938974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5126 0.6119 -0.1652 0.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3667 -131.9369 -134.2906 -1.2495 -5.4225 -2.1562

JOB |

Energies

Energy Value Units
SCF Done: -909.412994325 Eh
Zero-point correction 0.465274 Eh
Thermal correction to Energy 0.488258 Eh
Thermal correction to Enthalpy 0.489202 Eh
Thermal correction to Gibbs Free Energy 0.413378 Eh
Sum of electronic and zero-point Energies -908.947720 Eh
Sum of electronic and thermal Energies -908.924737 Eh
Sum of electronic and thermal Enthalpies -908.923793 Eh
Sum of electronic and thermal Free Energies -908.999616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4032 0.6892 -0.1668 0.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1583 -131.2915 -135.0588 -1.3162 -5.4230 -1.2940

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