GENERAL INFO

Title: 000252769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O2
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: -894.113789106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4610 -3.5440 3.6557 5.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3062 -114.5859 -114.2661 -12.9061 13.5236 -7.3447

JOB |

Energies

Energy Value Units
SCF Done: -894.113820152 Eh
Zero-point correction 0.271730 Eh
Thermal correction to Energy 0.289525 Eh
Thermal correction to Enthalpy 0.290469 Eh
Thermal correction to Gibbs Free Energy 0.224117 Eh
Sum of electronic and zero-point Energies -893.842090 Eh
Sum of electronic and thermal Energies -893.824295 Eh
Sum of electronic and thermal Enthalpies -893.823351 Eh
Sum of electronic and thermal Free Energies -893.889703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2637 5.1055 0.0063 5.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8902 -105.8851 -121.7741 18.0066 0.0065 -0.0235

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