GENERAL INFO

Title: 000029165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22606
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: -923.116815336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3326 0.7066 1.2703 2.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0495 -124.2281 -135.3998 7.2436 2.0914 -1.0162

JOB |

Energies

Energy Value Units
SCF Done: -923.116808158 Eh
Zero-point correction 0.410323 Eh
Thermal correction to Energy 0.432680 Eh
Thermal correction to Enthalpy 0.433624 Eh
Thermal correction to Gibbs Free Energy 0.357337 Eh
Sum of electronic and zero-point Energies -922.706485 Eh
Sum of electronic and thermal Energies -922.684128 Eh
Sum of electronic and thermal Enthalpies -922.683184 Eh
Sum of electronic and thermal Free Energies -922.759471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3313 -0.8913 1.1506 2.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9297 -124.9902 -135.1682 7.3156 -1.5729 1.8651

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