GENERAL INFO

Title: 000059249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 3 O 2
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: -1016.69602398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7983 1.5324 0.1746 5.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3368 -147.1058 -139.9264 5.7069 -0.7513 -4.2239

JOB |

Energies

Energy Value Units
SCF Done: -1016.69602399 Eh
Zero-point correction 0.444562 Eh
Thermal correction to Energy 0.470640 Eh
Thermal correction to Enthalpy 0.471585 Eh
Thermal correction to Gibbs Free Energy 0.385763 Eh
Sum of electronic and zero-point Energies -1016.251462 Eh
Sum of electronic and thermal Energies -1016.225384 Eh
Sum of electronic and thermal Enthalpies -1016.224439 Eh
Sum of electronic and thermal Free Energies -1016.310261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6853 -1.4459 1.1661 5.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7406 -146.4482 -140.1280 -0.5926 3.4730 4.8045

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