GENERAL INFO

Title: 000021299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14455
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: -923.088115562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5337 1.5406 0.1201 2.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5261 -126.1677 -136.6584 6.9558 -1.6709 -1.0028

JOB |

Energies

Energy Value Units
SCF Done: -923.088107291 Eh
Zero-point correction 0.410552 Eh
Thermal correction to Energy 0.432031 Eh
Thermal correction to Enthalpy 0.432976 Eh
Thermal correction to Gibbs Free Energy 0.359157 Eh
Sum of electronic and zero-point Energies -922.677555 Eh
Sum of electronic and thermal Energies -922.656076 Eh
Sum of electronic and thermal Enthalpies -922.655132 Eh
Sum of electronic and thermal Free Energies -922.728950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6231 -1.3830 -0.1279 2.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8881 -125.5246 -136.6133 -7.6202 1.8083 -1.2238

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