GENERAL INFO

Title: 000291970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O2
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: -933.353149146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5280 0.7030 -0.9142 1.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3687 -146.7699 -122.9290 16.6835 -0.4046 -5.7686

JOB |

Energies

Energy Value Units
SCF Done: -933.353202464 Eh
Zero-point correction 0.297523 Eh
Thermal correction to Energy 0.318776 Eh
Thermal correction to Enthalpy 0.319720 Eh
Thermal correction to Gibbs Free Energy 0.245017 Eh
Sum of electronic and zero-point Energies -933.055679 Eh
Sum of electronic and thermal Energies -933.034427 Eh
Sum of electronic and thermal Enthalpies -933.033482 Eh
Sum of electronic and thermal Free Energies -933.108185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3595 0.6687 1.0163 1.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8117 -148.4719 -122.4285 -16.4951 -2.3063 2.1520

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