GENERAL INFO

Title: 000063889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 1
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: -817.828107291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5945 -0.2106 0.5214 0.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6823 -112.7468 -104.2035 -0.5160 -4.7352 -0.7235

JOB |

Energies

Energy Value Units
SCF Done: -817.828076751 Eh
Zero-point correction 0.250314 Eh
Thermal correction to Energy 0.265215 Eh
Thermal correction to Enthalpy 0.266159 Eh
Thermal correction to Gibbs Free Energy 0.206469 Eh
Sum of electronic and zero-point Energies -817.577763 Eh
Sum of electronic and thermal Energies -817.562861 Eh
Sum of electronic and thermal Enthalpies -817.561917 Eh
Sum of electronic and thermal Free Energies -817.621608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6148 -0.2873 0.4591 0.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9247 -112.2590 -104.3560 0.2022 -4.8623 -2.0991

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