GENERAL INFO

Title: 000169252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -982.446872634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0423 0.4481 3.4911 3.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6970 -139.1812 -141.3840 5.4302 -8.3357 10.7775

JOB |

Energies

Energy Value Units
SCF Done: -982.446973791 Eh
Zero-point correction 0.439047 Eh
Thermal correction to Energy 0.464481 Eh
Thermal correction to Enthalpy 0.465425 Eh
Thermal correction to Gibbs Free Energy 0.377542 Eh
Sum of electronic and zero-point Energies -982.007927 Eh
Sum of electronic and thermal Energies -981.982493 Eh
Sum of electronic and thermal Enthalpies -981.981548 Eh
Sum of electronic and thermal Free Energies -982.069432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1573 -0.1914 -3.4783 3.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2078 -137.2607 -141.2920 -9.3984 10.1263 9.4434

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