GENERAL INFO

Title: 000029306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 2
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: -892.956677098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0133 0.2575 -1.8323 1.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5334 -122.3420 -114.5964 -5.6036 -15.5466 -12.5330

JOB |

Energies

Energy Value Units
SCF Done: -892.956620112 Eh
Zero-point correction 0.254161 Eh
Thermal correction to Energy 0.270401 Eh
Thermal correction to Enthalpy 0.271345 Eh
Thermal correction to Gibbs Free Energy 0.208404 Eh
Sum of electronic and zero-point Energies -892.702459 Eh
Sum of electronic and thermal Energies -892.686220 Eh
Sum of electronic and thermal Enthalpies -892.685275 Eh
Sum of electronic and thermal Free Energies -892.748216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2609 -0.5804 -1.7376 1.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9807 -117.8913 -123.5554 0.2674 11.9025 13.9659

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