GENERAL INFO

Title: 000283544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29NO2
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: -907.323823512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0483 0.6552 -1.6942 5.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8633 -123.7076 -131.1702 16.4094 -6.0300 -2.0408

JOB |

Energies

Energy Value Units
SCF Done: -907.323822636 Eh
Zero-point correction 0.434961 Eh
Thermal correction to Energy 0.459496 Eh
Thermal correction to Enthalpy 0.460441 Eh
Thermal correction to Gibbs Free Energy 0.376317 Eh
Sum of electronic and zero-point Energies -906.888862 Eh
Sum of electronic and thermal Energies -906.864326 Eh
Sum of electronic and thermal Enthalpies -906.863382 Eh
Sum of electronic and thermal Free Energies -906.947506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0396 0.6786 -1.7110 5.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7402 -124.0170 -131.2025 16.9478 -6.5174 -1.8751

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