GENERAL INFO

Title: 000201482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 1
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: -743.979661303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6700 0.5491 -0.0289 2.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8007 -97.6849 -101.3377 1.9696 -0.6982 2.5977

JOB |

Energies

Energy Value Units
SCF Done: -743.979598865 Eh
Zero-point correction 0.276714 Eh
Thermal correction to Energy 0.294006 Eh
Thermal correction to Enthalpy 0.294950 Eh
Thermal correction to Gibbs Free Energy 0.232416 Eh
Sum of electronic and zero-point Energies -743.702885 Eh
Sum of electronic and thermal Energies -743.685593 Eh
Sum of electronic and thermal Enthalpies -743.684649 Eh
Sum of electronic and thermal Free Energies -743.747183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6658 -0.5553 0.1341 2.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0633 -96.8274 -102.2091 -1.6817 0.9726 1.6325

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