GENERAL INFO

Title: 000005626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -867.996725695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8389 0.1323 0.6791 1.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8939 -121.4205 -122.2852 0.1462 1.6480 -4.3246

JOB |

Energies

Energy Value Units
SCF Done: -867.996747014 Eh
Zero-point correction 0.406391 Eh
Thermal correction to Energy 0.428870 Eh
Thermal correction to Enthalpy 0.429814 Eh
Thermal correction to Gibbs Free Energy 0.354128 Eh
Sum of electronic and zero-point Energies -867.590356 Eh
Sum of electronic and thermal Energies -867.567877 Eh
Sum of electronic and thermal Enthalpies -867.566933 Eh
Sum of electronic and thermal Free Energies -867.642619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8511 0.1727 0.6549 1.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0472 -122.1981 -121.5928 -0.0614 1.2905 -4.3776

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