GENERAL INFO

Title: 000151000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -859.438317268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7149 4.9078 -1.8193 5.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5037 -118.5425 -122.3615 -7.6926 2.0433 3.9451

JOB |

Energies

Energy Value Units
SCF Done: -859.438287065 Eh
Zero-point correction 0.323590 Eh
Thermal correction to Energy 0.340802 Eh
Thermal correction to Enthalpy 0.341746 Eh
Thermal correction to Gibbs Free Energy 0.278421 Eh
Sum of electronic and zero-point Energies -859.114697 Eh
Sum of electronic and thermal Energies -859.097485 Eh
Sum of electronic and thermal Enthalpies -859.096541 Eh
Sum of electronic and thermal Free Energies -859.159866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5784 4.9176 1.8410 5.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1567 -118.4530 -122.6380 8.2156 1.1256 -4.3392

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