GENERAL INFO

Title: 000209959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -819.022046733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0531 0.5710 -0.5242 1.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3810 -111.8074 -109.4064 12.3640 -2.3863 -1.6223

JOB |

Energies

Energy Value Units
SCF Done: -819.021987855 Eh
Zero-point correction 0.271226 Eh
Thermal correction to Energy 0.287842 Eh
Thermal correction to Enthalpy 0.288786 Eh
Thermal correction to Gibbs Free Energy 0.223523 Eh
Sum of electronic and zero-point Energies -818.750762 Eh
Sum of electronic and thermal Energies -818.734146 Eh
Sum of electronic and thermal Enthalpies -818.733202 Eh
Sum of electronic and thermal Free Energies -818.798465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0034 -0.7982 -0.2580 1.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8853 -108.4813 -113.0209 11.6184 -1.1496 3.5302

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