GENERAL INFO

Title: 000057357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 3 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: -978.625401117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5137 -6.0931 0.7057 7.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4868 -128.8727 -137.9504 3.1142 -2.1644 4.4886

JOB |

Energies

Energy Value Units
SCF Done: -978.625331153 Eh
Zero-point correction 0.439917 Eh
Thermal correction to Energy 0.464787 Eh
Thermal correction to Enthalpy 0.465731 Eh
Thermal correction to Gibbs Free Energy 0.381849 Eh
Sum of electronic and zero-point Energies -978.185414 Eh
Sum of electronic and thermal Energies -978.160544 Eh
Sum of electronic and thermal Enthalpies -978.159600 Eh
Sum of electronic and thermal Free Energies -978.243482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2886 3.8227 1.9579 7.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6028 -127.1948 -139.5388 -7.4458 1.9361 -3.6192

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