GENERAL INFO

Title: 000134064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -868.001139039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0209 0.8210 -0.7559 1.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7398 -113.3057 -127.0462 -8.8028 4.8873 5.3063

JOB |

Energies

Energy Value Units
SCF Done: -868.001155772 Eh
Zero-point correction 0.406620 Eh
Thermal correction to Energy 0.429100 Eh
Thermal correction to Enthalpy 0.430044 Eh
Thermal correction to Gibbs Free Energy 0.354010 Eh
Sum of electronic and zero-point Energies -867.594536 Eh
Sum of electronic and thermal Energies -867.572055 Eh
Sum of electronic and thermal Enthalpies -867.571111 Eh
Sum of electronic and thermal Free Energies -867.647146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 -0.7984 -0.7801 1.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5689 -113.0517 -127.4690 -8.6616 -4.9672 -5.0168

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