GENERAL INFO

Title: 000044417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28751
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: -817.820811076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5313 -0.6196 0.4168 3.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1857 -107.0229 -103.0060 1.5254 9.7509 13.9988

JOB |

Energies

Energy Value Units
SCF Done: -817.820830717 Eh
Zero-point correction 0.249901 Eh
Thermal correction to Energy 0.265431 Eh
Thermal correction to Enthalpy 0.266375 Eh
Thermal correction to Gibbs Free Energy 0.202399 Eh
Sum of electronic and zero-point Energies -817.570930 Eh
Sum of electronic and thermal Energies -817.555400 Eh
Sum of electronic and thermal Enthalpies -817.554456 Eh
Sum of electronic and thermal Free Energies -817.618432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5347 0.5491 -0.4815 3.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1751 -104.0488 -105.9084 -2.3542 -9.4823 14.1654

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