GENERAL INFO

Title: 000050713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -923.348373956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5465 2.7835 1.1887 3.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5327 -128.9209 -127.5507 18.3590 -1.2351 -0.2994

JOB |

Energies

Energy Value Units
SCF Done: -923.348311200 Eh
Zero-point correction 0.423363 Eh
Thermal correction to Energy 0.447507 Eh
Thermal correction to Enthalpy 0.448451 Eh
Thermal correction to Gibbs Free Energy 0.367140 Eh
Sum of electronic and zero-point Energies -922.924948 Eh
Sum of electronic and thermal Energies -922.900804 Eh
Sum of electronic and thermal Enthalpies -922.899860 Eh
Sum of electronic and thermal Free Energies -922.981171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5202 -2.7587 -1.2773 3.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0690 -129.1006 -127.5451 -18.8530 -0.0217 -0.0456

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