GENERAL INFO

Title: 000058513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35348
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: -981.150797878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0401 -2.9385 1.0160 3.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2344 -130.5610 -132.5711 1.1930 1.2862 3.7928

JOB |

Energies

Energy Value Units
SCF Done: -981.150737766 Eh
Zero-point correction 0.414449 Eh
Thermal correction to Energy 0.438606 Eh
Thermal correction to Enthalpy 0.439550 Eh
Thermal correction to Gibbs Free Energy 0.358821 Eh
Sum of electronic and zero-point Energies -980.736289 Eh
Sum of electronic and thermal Energies -980.712132 Eh
Sum of electronic and thermal Enthalpies -980.711188 Eh
Sum of electronic and thermal Free Energies -980.791917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7907 2.9912 1.2959 3.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3490 -129.3834 -133.3578 1.3061 -0.9381 -3.6830

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