GENERAL INFO

Title: 000120929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 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: -866.851863724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5978 -0.3912 -1.9922 2.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0197 -110.7206 -128.8741 0.2625 -4.2168 0.1941

JOB |

Energies

Energy Value Units
SCF Done: -866.851860443 Eh
Zero-point correction 0.385489 Eh
Thermal correction to Energy 0.406462 Eh
Thermal correction to Enthalpy 0.407406 Eh
Thermal correction to Gibbs Free Energy 0.334443 Eh
Sum of electronic and zero-point Energies -866.466371 Eh
Sum of electronic and thermal Energies -866.445399 Eh
Sum of electronic and thermal Enthalpies -866.444454 Eh
Sum of electronic and thermal Free Energies -866.517418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5777 0.4031 -1.9957 2.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1970 -110.7514 -128.8331 0.2907 4.0279 -0.3216

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