GENERAL INFO

Title: 000127168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67728
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: -866.842608832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1249 -0.2702 1.1829 1.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7808 -115.5436 -121.2679 2.9167 9.4013 2.2021

JOB |

Energies

Energy Value Units
SCF Done: -866.842563478 Eh
Zero-point correction 0.384809 Eh
Thermal correction to Energy 0.405587 Eh
Thermal correction to Enthalpy 0.406532 Eh
Thermal correction to Gibbs Free Energy 0.335253 Eh
Sum of electronic and zero-point Energies -866.457754 Eh
Sum of electronic and thermal Energies -866.436976 Eh
Sum of electronic and thermal Enthalpies -866.436032 Eh
Sum of electronic and thermal Free Energies -866.507310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1197 0.0391 1.2179 1.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3085 -116.4962 -121.8171 3.1856 -9.3644 -0.2263

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