GENERAL INFO

Title: 000283536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O2
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: -935.794465538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7788 4.2837 -0.9112 4.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3696 -130.3727 -125.7217 -7.1465 -2.5442 -3.0042

JOB |

Energies

Energy Value Units
SCF Done: -935.794467907 Eh
Zero-point correction 0.348412 Eh
Thermal correction to Energy 0.367866 Eh
Thermal correction to Enthalpy 0.368810 Eh
Thermal correction to Gibbs Free Energy 0.300162 Eh
Sum of electronic and zero-point Energies -935.446056 Eh
Sum of electronic and thermal Energies -935.426602 Eh
Sum of electronic and thermal Enthalpies -935.425658 Eh
Sum of electronic and thermal Free Energies -935.494305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8256 3.9838 -0.7597 4.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0850 -124.8393 -125.8979 -9.3065 -3.5786 -1.8631

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