GENERAL INFO

Title: 000134699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -819.409357615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8261 3.2923 -0.0006 3.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
12.8837 -85.5427 -113.9606 -9.9007 0.0013 -0.0187

JOB |

Energies

Energy Value Units
SCF Done: -819.409354454 Eh
Zero-point correction 0.283386 Eh
Thermal correction to Energy 0.300222 Eh
Thermal correction to Enthalpy 0.301166 Eh
Thermal correction to Gibbs Free Energy 0.239520 Eh
Sum of electronic and zero-point Energies -819.125969 Eh
Sum of electronic and thermal Energies -819.109133 Eh
Sum of electronic and thermal Enthalpies -819.108188 Eh
Sum of electronic and thermal Free Energies -819.169834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3613 -3.0307 -0.0060 3.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
12.8787 -85.6383 -113.9607 -11.4449 0.0343 0.0098

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