GENERAL INFO

Title: 000064272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 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: -947.732565796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1917 1.9362 1.4970 2.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1415 -146.3563 -134.4377 -2.6128 -0.5200 -6.3282

JOB |

Energies

Energy Value Units
SCF Done: -947.732473832 Eh
Zero-point correction 0.493489 Eh
Thermal correction to Energy 0.514026 Eh
Thermal correction to Enthalpy 0.514971 Eh
Thermal correction to Gibbs Free Energy 0.442396 Eh
Sum of electronic and zero-point Energies -947.238985 Eh
Sum of electronic and thermal Energies -947.218447 Eh
Sum of electronic and thermal Enthalpies -947.217503 Eh
Sum of electronic and thermal Free Energies -947.290078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1572 -1.8789 -1.5722 2.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0786 -145.8104 -134.9377 2.2604 0.3515 -6.7611

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