GENERAL INFO

Title: 000198712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119257
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: -909.407478526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1412 0.6072 -0.2157 0.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8384 -129.0917 -134.1899 1.5505 4.0606 1.3271

JOB |

Energies

Energy Value Units
SCF Done: -909.407357484 Eh
Zero-point correction 0.465338 Eh
Thermal correction to Energy 0.487417 Eh
Thermal correction to Enthalpy 0.488362 Eh
Thermal correction to Gibbs Free Energy 0.415392 Eh
Sum of electronic and zero-point Energies -908.942019 Eh
Sum of electronic and thermal Energies -908.919940 Eh
Sum of electronic and thermal Enthalpies -908.918996 Eh
Sum of electronic and thermal Free Energies -908.991966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4421 0.4790 -0.0994 0.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5389 -130.8042 -133.6939 1.2657 4.8028 -0.2563

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