GENERAL INFO

Title: 000058952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -896.449249198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7777 -8.2260 1.0354 8.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3709 -120.7708 -118.0006 18.2206 -5.3467 -0.1330

JOB |

Energies

Energy Value Units
SCF Done: -896.449232645 Eh
Zero-point correction 0.321145 Eh
Thermal correction to Energy 0.338726 Eh
Thermal correction to Enthalpy 0.339671 Eh
Thermal correction to Gibbs Free Energy 0.274442 Eh
Sum of electronic and zero-point Energies -896.128088 Eh
Sum of electronic and thermal Energies -896.110506 Eh
Sum of electronic and thermal Enthalpies -896.109562 Eh
Sum of electronic and thermal Free Energies -896.174790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8234 -8.2473 0.8047 8.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8910 -119.8065 -117.9075 19.5724 -5.0825 -0.4082

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