GENERAL INFO

Title: 000076058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47552
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: -892.967413994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0548 -1.3371 0.0865 3.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9361 -111.7138 -117.4059 -6.4943 -9.0970 8.6631

JOB |

Energies

Energy Value Units
SCF Done: -892.967437563 Eh
Zero-point correction 0.253087 Eh
Thermal correction to Energy 0.269450 Eh
Thermal correction to Enthalpy 0.270395 Eh
Thermal correction to Gibbs Free Energy 0.206112 Eh
Sum of electronic and zero-point Energies -892.714351 Eh
Sum of electronic and thermal Energies -892.697987 Eh
Sum of electronic and thermal Enthalpies -892.697043 Eh
Sum of electronic and thermal Free Energies -892.761326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0848 -1.2601 -0.1485 3.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6073 -112.3294 -115.7692 -5.6738 -10.0088 8.9028

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