GENERAL INFO

Title: 000030330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -820.131864506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9059 1.3645 0.6979 7.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6145 -103.3523 -114.7571 -10.3651 -0.4160 -0.6907

JOB |

Energies

Energy Value Units
SCF Done: -820.131871448 Eh
Zero-point correction 0.289955 Eh
Thermal correction to Energy 0.308272 Eh
Thermal correction to Enthalpy 0.309216 Eh
Thermal correction to Gibbs Free Energy 0.241617 Eh
Sum of electronic and zero-point Energies -819.841917 Eh
Sum of electronic and thermal Energies -819.823599 Eh
Sum of electronic and thermal Enthalpies -819.822655 Eh
Sum of electronic and thermal Free Energies -819.890255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9178 1.3329 0.6361 7.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2709 -103.3806 -114.7243 -10.2001 -2.2257 0.4624

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