GENERAL INFO

Title: 000058743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -923.706535991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2522 -5.8011 0.6100 10.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3377 -74.8322 -123.1392 -6.9600 -2.0797 10.9319

JOB |

Energies

Energy Value Units
SCF Done: -923.706555542 Eh
Zero-point correction 0.434749 Eh
Thermal correction to Energy 0.459302 Eh
Thermal correction to Enthalpy 0.460246 Eh
Thermal correction to Gibbs Free Energy 0.380283 Eh
Sum of electronic and zero-point Energies -923.271806 Eh
Sum of electronic and thermal Energies -923.247253 Eh
Sum of electronic and thermal Enthalpies -923.246309 Eh
Sum of electronic and thermal Free Energies -923.326273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2544 -5.2280 -1.3499 9.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6156 -74.6786 -124.0227 6.8770 -1.2898 -7.7236

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