GENERAL INFO

Title: 000026943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 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: -975.992543725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8796 0.3342 2.5438 3.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6188 -119.1223 -146.1144 -1.8064 -7.4511 -1.0256

JOB |

Energies

Energy Value Units
SCF Done: -975.992574225 Eh
Zero-point correction 0.382919 Eh
Thermal correction to Energy 0.404500 Eh
Thermal correction to Enthalpy 0.405445 Eh
Thermal correction to Gibbs Free Energy 0.330673 Eh
Sum of electronic and zero-point Energies -975.609655 Eh
Sum of electronic and thermal Energies -975.588074 Eh
Sum of electronic and thermal Enthalpies -975.587130 Eh
Sum of electronic and thermal Free Energies -975.661901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4992 -2.1738 -1.9754 3.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9364 -128.1417 -142.0398 10.6768 4.3180 -8.0748

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