GENERAL INFO

Title: 000132839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -974.723738190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3963 1.2768 -1.3272 1.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6493 -132.8712 -131.9769 2.0848 6.5735 2.8824

JOB |

Energies

Energy Value Units
SCF Done: -974.723737767 Eh
Zero-point correction 0.361733 Eh
Thermal correction to Energy 0.381362 Eh
Thermal correction to Enthalpy 0.382307 Eh
Thermal correction to Gibbs Free Energy 0.311482 Eh
Sum of electronic and zero-point Energies -974.362005 Eh
Sum of electronic and thermal Energies -974.342375 Eh
Sum of electronic and thermal Enthalpies -974.341431 Eh
Sum of electronic and thermal Free Energies -974.412256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3809 -1.3922 -1.2102 1.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7576 -133.4798 -131.4992 1.6733 -6.7800 -2.9636

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