GENERAL INFO

Title: 000269631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163500
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: -933.400799357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7462 -2.5944 -0.5976 4.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2337 -114.4007 -127.5921 4.0283 2.6736 1.5651

JOB |

Energies

Energy Value Units
SCF Done: -933.400821436 Eh
Zero-point correction 0.305666 Eh
Thermal correction to Energy 0.323438 Eh
Thermal correction to Enthalpy 0.324382 Eh
Thermal correction to Gibbs Free Energy 0.257677 Eh
Sum of electronic and zero-point Energies -933.095155 Eh
Sum of electronic and thermal Energies -933.077383 Eh
Sum of electronic and thermal Enthalpies -933.076439 Eh
Sum of electronic and thermal Free Energies -933.143145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7471 2.6500 0.2401 4.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3889 -113.9336 -127.8359 -4.0774 -1.9363 0.0019

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