GENERAL INFO

Title: 000115608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -924.297921906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9078 0.2657 2.6627 3.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3927 -130.8563 -132.4451 0.7576 -2.3868 -3.0578

JOB |

Energies

Energy Value Units
SCF Done: -924.297919153 Eh
Zero-point correction 0.433426 Eh
Thermal correction to Energy 0.455520 Eh
Thermal correction to Enthalpy 0.456464 Eh
Thermal correction to Gibbs Free Energy 0.380075 Eh
Sum of electronic and zero-point Energies -923.864493 Eh
Sum of electronic and thermal Energies -923.842400 Eh
Sum of electronic and thermal Enthalpies -923.841455 Eh
Sum of electronic and thermal Free Energies -923.917844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9193 -0.1480 -2.6590 3.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5306 -130.6391 -132.5092 -1.0188 2.2963 -3.0478

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