GENERAL INFO

Title: 000021295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -923.084409133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8092 0.5135 0.1912 3.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4217 -117.9590 -137.3640 1.4611 1.2645 -0.9460

JOB |

Energies

Energy Value Units
SCF Done: -923.084296687 Eh
Zero-point correction 0.411303 Eh
Thermal correction to Energy 0.431708 Eh
Thermal correction to Enthalpy 0.432652 Eh
Thermal correction to Gibbs Free Energy 0.360962 Eh
Sum of electronic and zero-point Energies -922.672993 Eh
Sum of electronic and thermal Energies -922.652589 Eh
Sum of electronic and thermal Enthalpies -922.651645 Eh
Sum of electronic and thermal Free Energies -922.723335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7105 -1.0038 -0.1806 3.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3506 -118.8100 -137.2456 -2.8044 -0.9150 -1.9616

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