GENERAL INFO

Title: 000223296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131921
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: -933.427412015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.8126 2.2020 2.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7342 -127.4098 -117.0596 -0.0118 -0.0046 1.8586

JOB |

Energies

Energy Value Units
SCF Done: -933.427420661 Eh
Zero-point correction 0.304243 Eh
Thermal correction to Energy 0.323090 Eh
Thermal correction to Enthalpy 0.324034 Eh
Thermal correction to Gibbs Free Energy 0.251703 Eh
Sum of electronic and zero-point Energies -933.123177 Eh
Sum of electronic and thermal Energies -933.104330 Eh
Sum of electronic and thermal Enthalpies -933.103386 Eh
Sum of electronic and thermal Free Energies -933.175718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.3320 -0.2633 2.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7356 -115.8488 -127.5973 0.0002 -0.0105 0.3245

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