GENERAL INFO

Title: 000048599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 2
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: -781.122309019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3859 -2.4939 0.2592 2.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3294 -105.5765 -98.1855 16.5695 -1.4648 1.1464

JOB |

Energies

Energy Value Units
SCF Done: -781.122308631 Eh
Zero-point correction 0.276655 Eh
Thermal correction to Energy 0.294573 Eh
Thermal correction to Enthalpy 0.295517 Eh
Thermal correction to Gibbs Free Energy 0.227823 Eh
Sum of electronic and zero-point Energies -780.845654 Eh
Sum of electronic and thermal Energies -780.827735 Eh
Sum of electronic and thermal Enthalpies -780.826791 Eh
Sum of electronic and thermal Free Energies -780.894486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3617 -2.4774 -0.4086 2.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9730 -106.0310 -98.3319 -16.2065 -2.3555 -1.5864

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