GENERAL INFO

Title: 000016882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 3
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: -943.178668714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2379 1.4509 0.4348 1.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2882 -133.8492 -128.5402 -6.8987 -5.1552 -0.7361

JOB |

Energies

Energy Value Units
SCF Done: -943.178673229 Eh
Zero-point correction 0.409960 Eh
Thermal correction to Energy 0.434172 Eh
Thermal correction to Enthalpy 0.435116 Eh
Thermal correction to Gibbs Free Energy 0.349822 Eh
Sum of electronic and zero-point Energies -942.768713 Eh
Sum of electronic and thermal Energies -942.744501 Eh
Sum of electronic and thermal Enthalpies -942.743557 Eh
Sum of electronic and thermal Free Energies -942.828851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2620 -1.4629 -0.3064 1.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5995 -133.9150 -128.2606 7.7065 5.7287 -0.2769

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