GENERAL INFO

Title: 000252910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158766
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: -817.820732093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3316 0.3949 -0.0071 4.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9987 -110.2183 -106.9409 -4.0403 -0.0233 0.0430

JOB |

Energies

Energy Value Units
SCF Done: -817.820732416 Eh
Zero-point correction 0.248585 Eh
Thermal correction to Energy 0.263987 Eh
Thermal correction to Enthalpy 0.264931 Eh
Thermal correction to Gibbs Free Energy 0.204480 Eh
Sum of electronic and zero-point Energies -817.572147 Eh
Sum of electronic and thermal Energies -817.556745 Eh
Sum of electronic and thermal Enthalpies -817.555801 Eh
Sum of electronic and thermal Free Energies -817.616253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3267 -0.4449 0.0064 4.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1203 -110.2766 -106.9404 -3.6571 -0.0010 -0.0126

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