GENERAL INFO

Title: 000020601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13769
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: -816.583900554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5952 0.0961 -1.6714 5.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6919 -97.4970 -105.4808 5.2953 -6.4587 -7.1327

JOB |

Energies

Energy Value Units
SCF Done: -816.583890124 Eh
Zero-point correction 0.225878 Eh
Thermal correction to Energy 0.240526 Eh
Thermal correction to Enthalpy 0.241470 Eh
Thermal correction to Gibbs Free Energy 0.183056 Eh
Sum of electronic and zero-point Energies -816.358012 Eh
Sum of electronic and thermal Energies -816.343364 Eh
Sum of electronic and thermal Enthalpies -816.342420 Eh
Sum of electronic and thermal Free Energies -816.400834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1903 2.5076 -0.9408 5.8406

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8932 -97.1409 -106.5130 -8.9383 -0.1365 6.8892

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