GENERAL INFO

Title: 000143284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -855.797402459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4809 -5.3902 2.5343 7.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8375 -120.0968 -105.5115 9.0975 0.0486 9.9509

JOB |

Energies

Energy Value Units
SCF Done: -855.797406263 Eh
Zero-point correction 0.253500 Eh
Thermal correction to Energy 0.269007 Eh
Thermal correction to Enthalpy 0.269951 Eh
Thermal correction to Gibbs Free Energy 0.208729 Eh
Sum of electronic and zero-point Energies -855.543906 Eh
Sum of electronic and thermal Energies -855.528399 Eh
Sum of electronic and thermal Enthalpies -855.527455 Eh
Sum of electronic and thermal Free Energies -855.588678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6994 3.3486 -3.4440 7.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5379 -110.9338 -111.3718 -5.0179 3.8987 11.3150

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