GENERAL INFO

Title: 000041108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -883.820411625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6041 -0.5920 -1.0390 4.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1466 -113.8149 -127.8356 -9.8820 6.3453 7.6715

JOB |

Energies

Energy Value Units
SCF Done: -883.820402582 Eh
Zero-point correction 0.380806 Eh
Thermal correction to Energy 0.402364 Eh
Thermal correction to Enthalpy 0.403309 Eh
Thermal correction to Gibbs Free Energy 0.326941 Eh
Sum of electronic and zero-point Energies -883.439596 Eh
Sum of electronic and thermal Energies -883.418038 Eh
Sum of electronic and thermal Enthalpies -883.417094 Eh
Sum of electronic and thermal Free Energies -883.493462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6604 -0.6824 -0.6672 4.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2460 -111.0974 -130.9913 -8.4206 7.3067 4.6635

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