GENERAL INFO

Title: 000252914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158753
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: -817.836670239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5214 -5.9307 1.0008 6.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0196 -111.8074 -116.9239 -1.3542 0.4647 -0.4142

JOB |

Energies

Energy Value Units
SCF Done: -817.836711599 Eh
Zero-point correction 0.249762 Eh
Thermal correction to Energy 0.264995 Eh
Thermal correction to Enthalpy 0.265939 Eh
Thermal correction to Gibbs Free Energy 0.206611 Eh
Sum of electronic and zero-point Energies -817.586950 Eh
Sum of electronic and thermal Energies -817.571717 Eh
Sum of electronic and thermal Enthalpies -817.570773 Eh
Sum of electronic and thermal Free Energies -817.630100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4238 -6.0547 0.0189 6.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2023 -111.1313 -116.9188 1.0965 0.0206 0.0351

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