GENERAL INFO

Title: 000208643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -816.665856351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3471 -2.0639 -0.0411 4.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0227 -109.2974 -114.5844 -6.6356 -0.0935 0.1135

JOB |

Energies

Energy Value Units
SCF Done: -816.665866882 Eh
Zero-point correction 0.227986 Eh
Thermal correction to Energy 0.242220 Eh
Thermal correction to Enthalpy 0.243164 Eh
Thermal correction to Gibbs Free Energy 0.186864 Eh
Sum of electronic and zero-point Energies -816.437881 Eh
Sum of electronic and thermal Energies -816.423647 Eh
Sum of electronic and thermal Enthalpies -816.422703 Eh
Sum of electronic and thermal Free Energies -816.479003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3783 -1.9972 0.0005 4.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4588 -109.4517 -114.5872 6.1291 0.0006 0.0000

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