GENERAL INFO

Title: 000002746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -894.197779340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8087 -1.4009 -1.9477 3.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4639 -115.6786 -120.1094 28.5037 -2.4650 5.3824

JOB |

Energies

Energy Value Units
SCF Done: -894.197768071 Eh
Zero-point correction 0.274835 Eh
Thermal correction to Energy 0.293263 Eh
Thermal correction to Enthalpy 0.294207 Eh
Thermal correction to Gibbs Free Energy 0.225973 Eh
Sum of electronic and zero-point Energies -893.922933 Eh
Sum of electronic and thermal Energies -893.904505 Eh
Sum of electronic and thermal Enthalpies -893.903561 Eh
Sum of electronic and thermal Free Energies -893.971795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7829 1.4185 1.9719 3.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4765 -115.2647 -119.8813 -28.9883 3.6588 4.8043

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