GENERAL INFO

Title: 000208345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -792.889417674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1456 -0.2202 -0.4801 0.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8664 -114.4000 -117.3749 12.0069 1.6759 1.5512

JOB |

Energies

Energy Value Units
SCF Done: -792.889422305 Eh
Zero-point correction 0.403459 Eh
Thermal correction to Energy 0.424428 Eh
Thermal correction to Enthalpy 0.425372 Eh
Thermal correction to Gibbs Free Energy 0.352950 Eh
Sum of electronic and zero-point Energies -792.485963 Eh
Sum of electronic and thermal Energies -792.464995 Eh
Sum of electronic and thermal Enthalpies -792.464051 Eh
Sum of electronic and thermal Free Energies -792.536472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1651 -0.3589 -0.3795 0.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7558 -114.9070 -117.9769 11.4830 -2.4094 0.3142

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