GENERAL INFO

Title: 000168386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103108
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: -981.226154616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0755 0.6421 -4.1877 4.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2673 -124.8457 -141.4521 -6.0509 5.2060 0.9832

JOB |

Energies

Energy Value Units
SCF Done: -981.226089839 Eh
Zero-point correction 0.417450 Eh
Thermal correction to Energy 0.440790 Eh
Thermal correction to Enthalpy 0.441734 Eh
Thermal correction to Gibbs Free Energy 0.362137 Eh
Sum of electronic and zero-point Energies -980.808640 Eh
Sum of electronic and thermal Energies -980.785300 Eh
Sum of electronic and thermal Enthalpies -980.784355 Eh
Sum of electronic and thermal Free Energies -980.863952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2559 0.9608 -4.1192 4.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7698 -126.6372 -141.2595 -5.4611 3.6654 3.1855

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