GENERAL INFO

Title: 000255169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156738
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: -933.301290427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4549 0.7435 -0.0875 6.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7710 -166.7636 -133.7863 -4.2913 10.3635 -0.7759

JOB |

Energies

Energy Value Units
SCF Done: -933.301257713 Eh
Zero-point correction 0.295246 Eh
Thermal correction to Energy 0.317613 Eh
Thermal correction to Enthalpy 0.318557 Eh
Thermal correction to Gibbs Free Energy 0.240501 Eh
Sum of electronic and zero-point Energies -933.006011 Eh
Sum of electronic and thermal Energies -932.983645 Eh
Sum of electronic and thermal Enthalpies -932.982700 Eh
Sum of electronic and thermal Free Energies -933.060757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4910 -0.0443 0.2922 6.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4543 -167.2429 -133.1125 0.2481 -10.6289 -0.0715

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