GENERAL INFO

Title: 000240872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148331
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: -894.097733683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2389 -5.9498 0.3961 7.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9649 -111.2903 -119.7733 -9.0290 -2.3067 3.0884

JOB |

Energies

Energy Value Units
SCF Done: -894.097744852 Eh
Zero-point correction 0.271941 Eh
Thermal correction to Energy 0.290458 Eh
Thermal correction to Enthalpy 0.291402 Eh
Thermal correction to Gibbs Free Energy 0.222932 Eh
Sum of electronic and zero-point Energies -893.825803 Eh
Sum of electronic and thermal Energies -893.807287 Eh
Sum of electronic and thermal Enthalpies -893.806342 Eh
Sum of electronic and thermal Free Energies -893.874813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2548 5.9108 0.6969 7.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7238 -111.5987 -120.0865 -8.3453 1.8911 -2.7086

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