GENERAL INFO

Title: 000130345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 O 2
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: -933.396270065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4471 4.1003 -1.4818 4.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9845 -117.9418 -121.6997 -25.7819 4.6124 4.9710

JOB |

Energies

Energy Value Units
SCF Done: -933.396270451 Eh
Zero-point correction 0.302635 Eh
Thermal correction to Energy 0.321698 Eh
Thermal correction to Enthalpy 0.322642 Eh
Thermal correction to Gibbs Free Energy 0.253301 Eh
Sum of electronic and zero-point Energies -933.093636 Eh
Sum of electronic and thermal Energies -933.074573 Eh
Sum of electronic and thermal Enthalpies -933.073628 Eh
Sum of electronic and thermal Free Energies -933.142970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4598 -4.1185 1.4172 4.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9003 -117.8460 -121.5119 25.8937 -4.6231 4.9770

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