GENERAL INFO

Title: 000032578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 1
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: -830.929045776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6474 0.6282 0.6877 1.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8458 -117.1671 -122.4263 -10.1133 -5.3036 3.9587

JOB |

Energies

Energy Value Units
SCF Done: -830.929062108 Eh
Zero-point correction 0.410372 Eh
Thermal correction to Energy 0.430665 Eh
Thermal correction to Enthalpy 0.431610 Eh
Thermal correction to Gibbs Free Energy 0.360821 Eh
Sum of electronic and zero-point Energies -830.518690 Eh
Sum of electronic and thermal Energies -830.498397 Eh
Sum of electronic and thermal Enthalpies -830.497453 Eh
Sum of electronic and thermal Free Energies -830.568241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6427 0.8817 0.3107 1.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8344 -115.1616 -124.5328 -11.5114 0.0353 0.0880

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