GENERAL INFO

Title: 000008227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -866.860712610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5288 -0.2809 -0.8148 1.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9848 -130.1959 -123.8567 8.0936 1.5458 -6.2529

JOB |

Energies

Energy Value Units
SCF Done: -866.860738028 Eh
Zero-point correction 0.387751 Eh
Thermal correction to Energy 0.407619 Eh
Thermal correction to Enthalpy 0.408563 Eh
Thermal correction to Gibbs Free Energy 0.338155 Eh
Sum of electronic and zero-point Energies -866.472987 Eh
Sum of electronic and thermal Energies -866.453119 Eh
Sum of electronic and thermal Enthalpies -866.452175 Eh
Sum of electronic and thermal Free Energies -866.522583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5167 -0.3454 0.8134 1.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9469 -129.9648 -123.5749 -8.8367 1.6992 5.9912

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