GENERAL INFO

Title: 000007026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 3 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: -826.116291788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8129 -2.5868 1.1037 2.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1560 -99.6470 -117.0315 8.3275 -1.9532 -1.4469

JOB |

Energies

Energy Value Units
SCF Done: -826.116292218 Eh
Zero-point correction 0.399466 Eh
Thermal correction to Energy 0.421358 Eh
Thermal correction to Enthalpy 0.422303 Eh
Thermal correction to Gibbs Free Energy 0.348065 Eh
Sum of electronic and zero-point Energies -825.716826 Eh
Sum of electronic and thermal Energies -825.694934 Eh
Sum of electronic and thermal Enthalpies -825.693990 Eh
Sum of electronic and thermal Free Energies -825.768227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6141 -2.6216 1.1501 2.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8953 -100.9086 -117.2301 9.2733 -2.2344 -1.2410

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