GENERAL INFO

Title: 000064047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40225
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: -894.126863599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7261 0.2747 -2.3340 2.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0672 -116.8886 -121.2066 2.4671 -10.7150 0.3765

JOB |

Energies

Energy Value Units
SCF Done: -894.126865482 Eh
Zero-point correction 0.271130 Eh
Thermal correction to Energy 0.289642 Eh
Thermal correction to Enthalpy 0.290587 Eh
Thermal correction to Gibbs Free Energy 0.223173 Eh
Sum of electronic and zero-point Energies -893.855735 Eh
Sum of electronic and thermal Energies -893.837223 Eh
Sum of electronic and thermal Enthalpies -893.836279 Eh
Sum of electronic and thermal Free Energies -893.903693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7644 -0.1555 -2.3165 2.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3721 -116.9027 -120.2849 1.4883 11.1003 -0.2139

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