GENERAL INFO

Title: 000005523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -828.763220202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6378 -2.8041 1.2481 3.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2994 -116.1728 -113.0314 -3.7952 1.8982 2.0004

JOB |

Energies

Energy Value Units
SCF Done: -828.763259164 Eh
Zero-point correction 0.380077 Eh
Thermal correction to Energy 0.400024 Eh
Thermal correction to Enthalpy 0.400968 Eh
Thermal correction to Gibbs Free Energy 0.331117 Eh
Sum of electronic and zero-point Energies -828.383182 Eh
Sum of electronic and thermal Energies -828.363236 Eh
Sum of electronic and thermal Enthalpies -828.362291 Eh
Sum of electronic and thermal Free Energies -828.432142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7046 2.7608 1.2551 3.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8677 -116.5103 -113.1134 -3.6371 -1.8800 -2.1643

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