GENERAL INFO

Title: 000198883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -818.050237972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3359 -2.3172 -0.5171 2.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9454 -88.4731 -95.6528 -11.2651 -10.0626 -4.4036

JOB |

Energies

Energy Value Units
SCF Done: -818.050237091 Eh
Zero-point correction 0.256790 Eh
Thermal correction to Energy 0.273057 Eh
Thermal correction to Enthalpy 0.274002 Eh
Thermal correction to Gibbs Free Energy 0.211997 Eh
Sum of electronic and zero-point Energies -817.793447 Eh
Sum of electronic and thermal Energies -817.777180 Eh
Sum of electronic and thermal Enthalpies -817.776236 Eh
Sum of electronic and thermal Free Energies -817.838240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1207 -1.9109 -0.6434 2.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3890 -87.0339 -100.0847 -8.8566 -3.4718 -4.4931

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