GENERAL INFO

Title: 000294528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N3O2
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: -1051.18021764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7898 1.3520 1.3766 3.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7793 -132.2951 -142.3563 5.7064 4.8344 5.4771

JOB |

Energies

Energy Value Units
SCF Done: -1051.18023481 Eh
Zero-point correction 0.386404 Eh
Thermal correction to Energy 0.409368 Eh
Thermal correction to Enthalpy 0.410312 Eh
Thermal correction to Gibbs Free Energy 0.331948 Eh
Sum of electronic and zero-point Energies -1050.793831 Eh
Sum of electronic and thermal Energies -1050.770867 Eh
Sum of electronic and thermal Enthalpies -1050.769923 Eh
Sum of electronic and thermal Free Energies -1050.848287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1339 1.2983 0.0326 3.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8509 -132.1475 -145.4716 7.7039 1.2720 -0.3370

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