GENERAL INFO

Title: 000044882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -923.639067146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4657 3.7121 -3.6573 5.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8611 -130.9479 -118.5165 -7.4527 15.4651 8.7320

JOB |

Energies

Energy Value Units
SCF Done: -923.638997022 Eh
Zero-point correction 0.435156 Eh
Thermal correction to Energy 0.458957 Eh
Thermal correction to Enthalpy 0.459902 Eh
Thermal correction to Gibbs Free Energy 0.378917 Eh
Sum of electronic and zero-point Energies -923.203841 Eh
Sum of electronic and thermal Energies -923.180040 Eh
Sum of electronic and thermal Enthalpies -923.179095 Eh
Sum of electronic and thermal Free Energies -923.260080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3299 4.0184 -3.4385 5.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8399 -133.4821 -116.7268 -7.2357 14.8634 7.9660

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