GENERAL INFO

Title: 000135072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 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: -792.888492809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8097 -0.4869 0.3745 1.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9061 -114.9986 -121.7073 2.6960 -0.9408 1.2276

JOB |

Energies

Energy Value Units
SCF Done: -792.888510473 Eh
Zero-point correction 0.403621 Eh
Thermal correction to Energy 0.424155 Eh
Thermal correction to Enthalpy 0.425099 Eh
Thermal correction to Gibbs Free Energy 0.354797 Eh
Sum of electronic and zero-point Energies -792.484889 Eh
Sum of electronic and thermal Energies -792.464355 Eh
Sum of electronic and thermal Enthalpies -792.463411 Eh
Sum of electronic and thermal Free Energies -792.533713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7586 0.5721 0.3592 1.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2564 -115.4974 -121.5742 1.4260 0.1181 -1.7648

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