GENERAL INFO

Title: 000018526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -847.604680430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4607 -6.8962 -1.8115 7.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4522 -72.1248 -96.7392 7.0032 -12.7640 -0.8532

JOB |

Energies

Energy Value Units
SCF Done: -847.604666790 Eh
Zero-point correction 0.429345 Eh
Thermal correction to Energy 0.447797 Eh
Thermal correction to Enthalpy 0.448741 Eh
Thermal correction to Gibbs Free Energy 0.383527 Eh
Sum of electronic and zero-point Energies -847.175322 Eh
Sum of electronic and thermal Energies -847.156870 Eh
Sum of electronic and thermal Enthalpies -847.155926 Eh
Sum of electronic and thermal Free Energies -847.221140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3759 -6.0661 1.8309 6.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5808 -73.0944 -96.7614 -7.9960 -12.5559 0.7886

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