GENERAL INFO

Title: 000046179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 3
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: -943.155974833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6747 -1.4378 -1.5982 5.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0629 -114.8286 -137.7926 3.6152 1.2444 4.4073

JOB |

Energies

Energy Value Units
SCF Done: -943.155958517 Eh
Zero-point correction 0.409475 Eh
Thermal correction to Energy 0.432921 Eh
Thermal correction to Enthalpy 0.433866 Eh
Thermal correction to Gibbs Free Energy 0.356105 Eh
Sum of electronic and zero-point Energies -942.746483 Eh
Sum of electronic and thermal Energies -942.723037 Eh
Sum of electronic and thermal Enthalpies -942.722093 Eh
Sum of electronic and thermal Free Energies -942.799854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6996 -1.6345 -1.3122 5.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4511 -114.0024 -138.2055 3.5311 0.0629 0.9700

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