GENERAL INFO

Title: 000135357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -857.045356191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0089 0.2311 -0.0643 2.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6817 -105.4809 -123.2497 8.2714 -0.3848 0.0814

JOB |

Energies

Energy Value Units
SCF Done: -857.045352809 Eh
Zero-point correction 0.275477 Eh
Thermal correction to Energy 0.293115 Eh
Thermal correction to Enthalpy 0.294059 Eh
Thermal correction to Gibbs Free Energy 0.225639 Eh
Sum of electronic and zero-point Energies -856.769876 Eh
Sum of electronic and thermal Energies -856.752238 Eh
Sum of electronic and thermal Enthalpies -856.751294 Eh
Sum of electronic and thermal Free Energies -856.819714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0107 -0.2150 0.0654 2.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4124 -105.6002 -123.2488 -8.0519 0.4170 0.0917

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