GENERAL INFO

Title: 000197822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -905.297348817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9981 5.0303 -0.5487 14.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7625 -107.4561 -113.8719 9.2776 0.7748 3.1830

JOB |

Energies

Energy Value Units
SCF Done: -905.297270946 Eh
Zero-point correction 0.408634 Eh
Thermal correction to Energy 0.429009 Eh
Thermal correction to Enthalpy 0.429953 Eh
Thermal correction to Gibbs Free Energy 0.357273 Eh
Sum of electronic and zero-point Energies -904.888637 Eh
Sum of electronic and thermal Energies -904.868262 Eh
Sum of electronic and thermal Enthalpies -904.867318 Eh
Sum of electronic and thermal Free Energies -904.939998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9699 5.6461 -1.1169 14.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4429 -106.0456 -113.8113 9.8795 -1.8431 2.6662

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