GENERAL INFO

Title: 000268105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O
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: -817.761431868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0540 6.1427 -2.9557 7.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8681 -110.5448 -116.4329 -23.1526 10.3885 1.7795

JOB |

Energies

Energy Value Units
SCF Done: -817.761427826 Eh
Zero-point correction 0.243605 Eh
Thermal correction to Energy 0.260182 Eh
Thermal correction to Enthalpy 0.261126 Eh
Thermal correction to Gibbs Free Energy 0.198245 Eh
Sum of electronic and zero-point Energies -817.517823 Eh
Sum of electronic and thermal Energies -817.501246 Eh
Sum of electronic and thermal Enthalpies -817.500302 Eh
Sum of electronic and thermal Free Energies -817.563182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9448 6.8649 -0.0106 7.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9855 -113.8445 -114.0596 25.1882 -0.0223 0.0554

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