GENERAL INFO

Title: 000201319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 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: -869.224628800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3758 -0.4754 -0.0999 1.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6081 -113.3255 -124.1777 3.7989 6.2814 -6.7575

JOB |

Energies

Energy Value Units
SCF Done: -869.224589674 Eh
Zero-point correction 0.427723 Eh
Thermal correction to Energy 0.451170 Eh
Thermal correction to Enthalpy 0.452115 Eh
Thermal correction to Gibbs Free Energy 0.371456 Eh
Sum of electronic and zero-point Energies -868.796866 Eh
Sum of electronic and thermal Energies -868.773419 Eh
Sum of electronic and thermal Enthalpies -868.772475 Eh
Sum of electronic and thermal Free Energies -868.853134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3652 -0.4967 0.1371 1.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0165 -112.3164 -125.2287 -2.8527 6.4598 5.8337

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