GENERAL INFO

Title: 000098118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -981.234749529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3872 0.2683 1.8511 2.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2372 -121.9429 -133.7877 7.4378 -1.0620 -1.6837

JOB |

Energies

Energy Value Units
SCF Done: -981.234804067 Eh
Zero-point correction 0.413819 Eh
Thermal correction to Energy 0.438715 Eh
Thermal correction to Enthalpy 0.439659 Eh
Thermal correction to Gibbs Free Energy 0.357439 Eh
Sum of electronic and zero-point Energies -980.820985 Eh
Sum of electronic and thermal Energies -980.796089 Eh
Sum of electronic and thermal Enthalpies -980.795145 Eh
Sum of electronic and thermal Free Energies -980.877365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5379 -0.0954 -1.7465 2.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7353 -120.2908 -134.1947 -4.9744 -1.4359 -0.1182

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